ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1114665 | mp-1114665 | Rb3ScCl6 | # generated using pymatgen
data_Rb3ScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92100875
_cell_length_b 7.92100875
_cell_length_c 7.92100875
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ScCl6
_chemical_formula_sum 'Rb3 Sc1 Cl6'
_cell_volume 351.42000537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77707100 0.22292900 0.22292900 1
Cl Cl5 1 0.22292900 0.22292900 0.77707100 1
Cl Cl6 1 0.22292900 0.77707100 0.77707100 1
Cl Cl7 1 0.22292900 0.77707100 0.22292900 1
Cl Cl8 1 0.77707100 0.22292900 0.77707100 1
Cl Cl9 1 0.77707100 0.77707100 0.22292900 1
| # generated using pymatgen
data_Rb3ScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.20199800
_cell_length_b 11.20199800
_cell_length_c 11.20199800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ScCl6
_chemical_formula_sum 'Rb12 Sc4 Cl24'
_cell_volume 1405.68002222
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22292900 0.00000000 1.0
Cl Cl17 1 0.72292900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77707100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72292900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27707100 1.0
Cl Cl21 1 0.77707100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72292900 0.50000000 1.0
Cl Cl23 1 0.72292900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27707100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22292900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77707100 1.0
Cl Cl27 1 0.77707100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22292900 0.50000000 1.0
Cl Cl29 1 0.22292900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77707100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22292900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77707100 1.0
Cl Cl33 1 0.27707100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72292900 0.00000000 1.0
Cl Cl35 1 0.22292900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27707100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72292900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27707100 1.0
Cl Cl39 1 0.27707100 0.50000000 0.00000000 1.0
| [
[
2.2865982670329394,
1.6168691404683988,
3.960504375
],
[
6.859794801098821,
4.8506074214052,
11.881513125000001
],
[
4.573196534065881,
3.233738280936799,
7.921008750000002
],
[
0,
0,
0
],
[
3.3060963971757125,
5.02568847941168,
5.7263269... | [
[
6.859794801098822,
0,
3.960504375000001
],
[
2.2865982670329386,
6.4674765618736005,
3.9605043750000024
],
[
0,
0,
7.9210087499999995
]
] | [
37,
37,
37,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.390597 | 4.1083 | 0 | 225 | 225 | [
"Cl",
"Rb",
"Sc"
] |
mp-1218922 | mp-1218922 | SnTe(PbS)4 | # generated using pymatgen
data_SnTe(PbS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.58300508
_cell_length_b 17.58300508
_cell_length_c 17.58300461
_cell_angle_alpha 14.09911764
_cell_angle_beta 14.09911764
_cell_angle_gamma 14.09911899
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnTe(PbS)4
_chemical_formula_sum 'Sn1 Te1 Pb4 S4'
_cell_volume 280.76995560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.59490100 0.59490100 0.59490100 1
Te Te1 1 0.29811100 0.29811100 0.29811100 1
Pb Pb2 1 0.00395400 0.00395400 0.00395400 1
Pb Pb3 1 0.40167000 0.40167000 0.40167000 1
Pb Pb4 1 0.80010100 0.80010100 0.80010100 1
Pb Pb5 1 0.19876800 0.19876800 0.19876800 1
S S6 1 0.70216100 0.70216100 0.70216100 1
S S7 1 0.10066200 0.10066200 0.10066200 1
S S8 1 0.50021200 0.50021200 0.50021200 1
S S9 1 0.89945800 0.89945800 0.89945800 1
| # generated using pymatgen
data_SnTe(PbS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31584777
_cell_length_b 4.31584777
_cell_length_c 52.21665381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnTe(PbS)4
_chemical_formula_sum 'Sn3 Te3 Pb12 S12'
_cell_volume 842.30989720
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.33333333 0.66666667 0.26156767 1.0
Sn Sn1 1 0.00000000 0.00000000 0.59490100 1.0
Sn Sn2 1 0.66666667 0.33333333 0.92823433 1.0
Te Te3 1 0.00000000 0.00000000 0.29811100 1.0
Te Te4 1 0.66666667 0.33333333 0.63144433 1.0
Te Te5 1 0.33333333 0.66666667 0.96477767 1.0
Pb Pb6 1 0.00000000 0.00000000 0.00395400 1.0
Pb Pb7 1 0.33333333 0.66666667 0.06833667 1.0
Pb Pb8 1 0.66666667 0.33333333 0.13343433 1.0
Pb Pb9 1 0.00000000 0.00000000 0.19876800 1.0
Pb Pb10 1 0.66666667 0.33333333 0.33728733 1.0
Pb Pb11 1 0.00000000 0.00000000 0.40167000 1.0
Pb Pb12 1 0.33333333 0.66666667 0.46676767 1.0
Pb Pb13 1 0.66666667 0.33333333 0.53210133 1.0
Pb Pb14 1 0.33333333 0.66666667 0.67062067 1.0
Pb Pb15 1 0.66666667 0.33333333 0.73500333 1.0
Pb Pb16 1 0.00000000 0.00000000 0.80010100 1.0
Pb Pb17 1 0.33333333 0.66666667 0.86543467 1.0
S S18 1 0.66666667 0.33333333 0.03549433 1.0
S S19 1 0.00000000 0.00000000 0.10066200 1.0
S S20 1 0.33333333 0.66666667 0.16687867 1.0
S S21 1 0.66666667 0.33333333 0.23279133 1.0
S S22 1 0.33333333 0.66666667 0.36882767 1.0
S S23 1 0.66666667 0.33333333 0.43399533 1.0
S S24 1 0.00000000 0.00000000 0.50021200 1.0
S S25 1 0.33333333 0.66666667 0.56612467 1.0
S S26 1 0.00000000 0.00000000 0.70216100 1.0
S S27 1 0.33333333 0.66666667 0.76732867 1.0
S S28 1 0.66666667 0.33333333 0.83354533 1.0
S S29 1 0.00000000 0.00000000 0.89945800 1.0
| [
[
3.802655471590223,
2.21784771073378,
4.415775416462022
],
[
1.9055497053984327,
1.1113862624109858,
2.1737466840484387
],
[
0.025274288889525726,
0.014740889405533636,
17.378623671895696
],
[
2.5675072377986337,
1.4974640990188912,
14.40382120574704
],... | [
[
4.2832213675287205,
0,
0.5296740742937522
],
[
2.1088597881429347,
3.728095449047455,
0.5296740742937515
],
[
0,
0,
17.58300461
]
] | [
50,
52,
82,
82,
82,
82,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.711435 | 0.5296 | 0.020465 | 160 | 160 | [
"Pb",
"S",
"Sn",
"Te"
] |
mp-1173946 | mp-1173946 | Li3Mn2CoO6 | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03866120
_cell_length_b 3.03866120
_cell_length_c 14.69570607
_cell_angle_alpha 86.87657896
_cell_angle_beta 86.87657896
_cell_angle_gamma 56.50179338
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li3 Mn2 Co1 O6'
_cell_volume 112.93750773
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33500400 0.33500400 0.83643400 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.66499600 0.66499600 0.16356600 1
Mn Mn3 1 0.66796000 0.66796000 0.66724400 1
Mn Mn4 1 0.33204000 0.33204000 0.33275600 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.67487000 0.67487000 0.92409700 1
O O7 1 0.31250700 0.31250700 0.58973300 1
O O8 1 0.97990700 0.97990700 0.25583500 1
O O9 1 0.02009300 0.02009300 0.74416500 1
O O10 1 0.68749300 0.68749300 0.41026700 1
O O11 1 0.32513000 0.32513000 0.07590300 1
| # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35341200
_cell_length_b 2.87660000
_cell_length_c 14.69570607
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.54629077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li6 Mn4 Co2 O12'
_cell_volume 225.87501511
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.83500400 0.50000000 0.16356600 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.66499600 0.00000000 0.83643400 1.0
Li Li3 1 0.33500400 0.00000000 0.16356600 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Li Li5 1 0.16499600 0.50000000 0.83643400 1.0
Mn Mn6 1 0.66796000 0.00000000 0.33275600 1.0
Mn Mn7 1 0.83204000 0.50000000 0.66724400 1.0
Mn Mn8 1 0.16796000 0.50000000 0.33275600 1.0
Mn Mn9 1 0.33204000 0.00000000 0.66724400 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.67487000 0.00000000 0.07590300 1.0
O O13 1 0.81250700 0.50000000 0.41026700 1.0
O O14 1 0.97990700 0.00000000 0.74416500 1.0
O O15 1 0.52009300 0.50000000 0.25583500 1.0
O O16 1 0.68749300 0.00000000 0.58973300 1.0
O O17 1 0.82513000 0.50000000 0.92409700 1.0
O O18 1 0.17487000 0.50000000 0.07590300 1.0
O O19 1 0.31250700 0.00000000 0.41026700 1.0
O O20 1 0.47990700 0.50000000 0.74416500 1.0
O O21 1 0.02009300 0.00000000 0.25583500 1.0
O O22 1 0.18749300 0.50000000 0.58973300 1.0
O O23 1 0.32513000 0.00000000 0.92409700 1.0
| [
[
1.438299999012765,
0.8816001948804957,
12.237352265165486
],
[
0,
0,
7.347853034999999
],
[
9.192138546182218e-16,
1.789980312769676,
2.292786318989725
],
[
9.385663233310275e-16,
1.7741431835203267,
9.695671644971272
],
[
1.4382999990127652,
... | [
[
2.8765999980255295,
0,
1.7614094900046237e-16
],
[
-1.4382999990127643,
2.6715805076501726,
-0.16556748584478856
],
[
0,
0,
14.69570607
]
] | [
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.961341 | 0 | 0.062735 | 12 | 12 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-7060 | mp-7060 | LaZnPO | # generated using pymatgen
data_LaZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04560200
_cell_length_b 4.04560200
_cell_length_c 8.95877500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnPO
_chemical_formula_sum 'La2 Zn2 P2 O2'
_cell_volume 146.62733461
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.86123100 1
La La1 1 0.50000000 0.00000000 0.13876900 1
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1
P P4 1 0.50000000 0.00000000 0.66392600 1
P P5 1 0.00000000 0.50000000 0.33607400 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LaZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04560200
_cell_length_b 4.04560200
_cell_length_c 8.95877500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnPO
_chemical_formula_sum 'La2 Zn2 P2 O2'
_cell_volume 146.62733461
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.86123100 1.0
La La1 1 0.50000000 0.00000000 0.13876900 1.0
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
P P4 1 0.50000000 0.00000000 0.66392600 1.0
P P5 1 0.00000000 0.50000000 0.33607400 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.2386083849810325e-16,
2.022801,
7.715574752024999
],
[
2.022801,
0,
1.243200247975
],
[
0,
0,
4.4793875
],
[
2.022801,
2.022801,
4.4793875
],
[
2.022801,
0,
5.94796365065
],
[
-1.2386083849810325e-16,
2.022801,
3.010811... | [
[
4.045602,
0,
2.477216769962065e-16
],
[
-2.477216769962065e-16,
4.045602,
2.477216769962065e-16
],
[
0,
0,
8.958775
]
] | [
57,
57,
30,
30,
15,
15,
8,
8
] | [
1,
1,
1
] | -2.06668 | 0.653 | 0 | 129 | 129 | [
"La",
"O",
"P",
"Zn"
] |
mp-675679 | mp-675679 | UTa2O7 | # generated using pymatgen
data_UTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44549878
_cell_length_b 7.44549878
_cell_length_c 7.44549878
_cell_angle_alpha 120.64363398
_cell_angle_beta 119.62367207
_cell_angle_gamma 89.77094044
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTa2O7
_chemical_formula_sum 'U2 Ta4 O14'
_cell_volume 291.23339530
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.00000000 1
U U1 1 0.00000000 0.50000000 0.50000000 1
Ta Ta2 1 0.50000000 0.00000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
Ta Ta4 1 0.00000000 0.00000000 0.50000000 1
Ta Ta5 1 0.00000000 0.50000000 0.00000000 1
O O6 1 0.30512800 0.05512800 0.25000000 1
O O7 1 0.31709500 0.08399900 0.64023500 1
O O8 1 0.94376400 0.08399900 0.26690400 1
O O9 1 0.31709500 0.67686000 0.23309600 1
O O10 1 0.92867300 0.67867300 0.25000000 1
O O11 1 0.68290500 0.91600100 0.35976500 1
O O12 1 0.69487200 0.94487200 0.75000000 1
O O13 1 0.94376400 0.67686000 0.85976500 1
O O14 1 0.68290500 0.32314000 0.76690400 1
O O15 1 0.05623600 0.91600100 0.73309600 1
O O16 1 0.33688000 0.58688000 0.75000000 1
O O17 1 0.05623600 0.32314000 0.14023500 1
O O18 1 0.07132700 0.32132700 0.75000000 1
O O19 1 0.66312000 0.41312000 0.25000000 1
| # generated using pymatgen
data_UTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37294800
_cell_length_b 7.48781000
_cell_length_c 10.55055200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTa2O7
_chemical_formula_sum 'U4 Ta8 O28'
_cell_volume 582.46679065
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1.0
U U1 1 0.50000000 0.00000000 0.00000000 1.0
U U2 1 0.50000000 0.50000000 0.00000000 1.0
U U3 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta4 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta5 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta6 1 0.25000000 0.75000000 0.25000000 1.0
Ta Ta7 1 0.75000000 0.75000000 0.25000000 1.0
Ta Ta8 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta9 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta10 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta11 1 0.25000000 0.25000000 0.75000000 1.0
O O12 1 0.50000000 0.25000000 0.44487200 1.0
O O13 1 0.70356950 0.06333450 0.61957050 1.0
O O14 1 0.20356950 0.93666550 0.11957050 1.0
O O15 1 0.29643050 0.06333450 0.61957050 1.0
O O16 1 0.00000000 0.75000000 0.32132700 1.0
O O17 1 0.29643050 0.93666550 0.38042950 1.0
O O18 1 0.50000000 0.75000000 0.55512800 1.0
O O19 1 0.79643050 0.93666550 0.11957050 1.0
O O20 1 0.70356950 0.93666550 0.38042950 1.0
O O21 1 0.79643050 0.06333450 0.88042950 1.0
O O22 1 0.00000000 0.25000000 0.41312000 1.0
O O23 1 0.20356950 0.06333450 0.88042950 1.0
O O24 1 0.00000000 0.25000000 0.67867300 1.0
O O25 1 0.00000000 0.75000000 0.58688000 1.0
O O26 1 0.00000000 0.75000000 0.94487200 1.0
O O27 1 0.20356950 0.56333450 0.11957050 1.0
O O28 1 0.70356950 0.43666550 0.61957050 1.0
O O29 1 0.79643050 0.56333450 0.11957050 1.0
O O30 1 0.50000000 0.25000000 0.82132700 1.0
O O31 1 0.79643050 0.43666550 0.88042950 1.0
O O32 1 0.00000000 0.25000000 0.05512800 1.0
O O33 1 0.29643050 0.43666550 0.61957050 1.0
O O34 1 0.20356950 0.43666550 0.88042950 1.0
O O35 1 0.29643050 0.56333450 0.38042950 1.0
O O36 1 0.50000000 0.75000000 0.91312000 1.0
O O37 1 0.70356950 0.56333450 0.38042950 1.0
O O38 1 0.50000000 0.75000000 0.17867300 1.0
O O39 1 0.50000000 0.25000000 0.08688000 1.0
| [
[
4.275743500436391,
3.0531373678185236,
7.388184406452217
],
[
5.34860424926003,
6.106274735637047,
12.951092769591508
],
[
1.072860748823639,
3.0531373678185236,
5.562908363139291
],
[
0,
0,
0
],
[
4.275743500436391,
3.0531373678185236,
3... | [
[
6.405765503225505,
0,
3.650552086625851
],
[
2.1457214976472776,
6.106274735637047,
3.6803179469220484
],
[
0,
0,
7.445498779356533
]
] | [
92,
92,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.411854 | 0.1459 | 0.04818 | 74 | 74 | [
"O",
"Ta",
"U"
] |
mp-754065 | mp-754065 | Hg(SbO3)2 | # generated using pymatgen
data_Hg(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35845152
_cell_length_b 5.35845152
_cell_length_c 5.05297600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999404
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg(SbO3)2
_chemical_formula_sum 'Hg1 Sb2 O6'
_cell_volume 125.64826745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.33333300 0.66666700 0.50000000 1
Sb Sb2 1 0.66666700 0.33333300 0.50000000 1
O O3 1 0.00000000 0.62897700 0.71843300 1
O O4 1 0.00000000 0.37102300 0.28156700 1
O O5 1 0.37102300 0.37102300 0.71843300 1
O O6 1 0.62897700 0.62897700 0.28156700 1
O O7 1 0.37102300 0.00000000 0.28156700 1
O O8 1 0.62897700 0.00000000 0.71843300 1
| # generated using pymatgen
data_Hg(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35845152
_cell_length_b 5.35845152
_cell_length_c 5.05297600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg(SbO3)2
_chemical_formula_sum 'Hg1 Sb2 O6'
_cell_volume 125.64826002
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb2 1 0.66666667 0.33333333 0.50000000 1.0
O O3 1 0.00000000 0.62897700 0.71843300 1.0
O O4 1 0.00000000 0.37102300 0.28156700 1.0
O O5 1 0.37102300 0.37102300 0.71843300 1.0
O O6 1 0.62897700 0.62897700 0.28156700 1.0
O O7 1 0.37102300 0.00000000 0.28156700 1.0
O O8 1 0.62897700 0.00000000 0.71843300 1.0
| [
[
0,
0,
0
],
[
2.5264880000000014,
3.0937036133098186,
-3.2181206161660447e-7
],
[
2.5264880000000005,
1.5468518066549095,
2.679225599093969
],
[
1.422751293392002,
4.640555419964727,
0.6911165189769485
],
[
3.630224706608002,
4.640555419964727... | [
[
5.052976,
0,
3.0940554422841983e-16
],
[
1.7766685226512763e-15,
4.640555419964728,
-2.6792262427180926
],
[
0,
0,
5.35845152
]
] | [
80,
51,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.621049 | 0.5483 | 0 | 162 | 162 | [
"Hg",
"Sb",
"O"
] |
mp-1205779 | mp-1205779 | ErMgIn | # generated using pymatgen
data_ErMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53962494
_cell_length_b 7.53962494
_cell_length_c 4.61271700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000821
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMgIn
_chemical_formula_sum 'Er3 Mg3 In3'
_cell_volume 227.08418561
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.57562300 0.00000000 0.00000000 1
Er Er1 1 0.00000000 0.57562300 0.00000000 1
Er Er2 1 0.42437700 0.42437700 0.00000000 1
Mg Mg3 1 0.24550800 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.24550800 0.50000000 1
Mg Mg5 1 0.75449200 0.75449200 0.50000000 1
In In6 1 0.33333300 0.66666700 0.50000000 1
In In7 1 0.66666700 0.33333300 0.50000000 1
In In8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ErMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53962494
_cell_length_b 7.53962494
_cell_length_c 4.61271700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMgIn
_chemical_formula_sum 'Er3 Mg3 In3'
_cell_volume 227.08420464
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.57562300 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.57562300 0.00000000 1.0
Er Er2 1 0.42437700 0.42437700 0.00000000 1.0
Mg Mg3 1 0.24550800 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.24550800 0.50000000 1.0
Mg Mg5 1 0.75449200 0.75449200 0.50000000 1.0
In In6 1 0.33333333 0.66666667 0.50000000 1.0
In In7 1 0.66666667 0.33333333 0.50000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
4.612717000000001,
2.770972249609238,
1.5998221036380642
],
[
4.612717,
1.2535904958609363e-16,
4.339981526837621
],
[
4.612717000000002,
3.7585339432552156,
5.3696347151473
],
[
2.3063585000000018,
4.926460186466688,
2.844294056035297
],
[
2.306... | [
[
4.612717,
0,
2.824474554711291e-16
],
[
2.499866302945052e-15,
6.529506192864454,
-3.769811534377016
],
[
0,
0,
7.539624940000001
]
] | [
68,
68,
68,
12,
12,
12,
49,
49,
49
] | [
1,
1,
1
] | -0.360967 | 0 | 0 | 189 | 189 | [
"Er",
"In",
"Mg"
] |
mp-1 | mp-1 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29144986
_cell_length_b 5.29144986
_cell_length_c 5.29144986
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs1
_cell_volume 114.05180544
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11004000
_cell_length_b 6.11004000
_cell_length_c 6.11004000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs2
_cell_volume 228.10361116
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
]
] | [
[
4.988826772053846,
0,
-1.7638166207820218
],
[
-2.4944133860269235,
4.320450718720774,
-1.7638166196089897
],
[
0,
0,
5.29144986
]
] | [
55
] | [
1,
1,
1
] | 0.03877 | 0 | 0.03877 | 229 | 229 | [
"Cs"
] |
mp-2265 | mp-2265 | TbCo2 | # generated using pymatgen
data_TbCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08109680
_cell_length_b 5.08109680
_cell_length_c 5.08109680
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCo2
_chemical_formula_sum 'Tb2 Co4'
_cell_volume 92.75928817
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.25000000 0.25000000 1
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.62500000 0.62500000 0.12500000 1
Co Co3 1 0.62500000 0.12500000 0.62500000 1
Co Co4 1 0.12500000 0.62500000 0.62500000 1
Co Co5 1 0.62500000 0.62500000 0.62500000 1
| # generated using pymatgen
data_TbCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18575601
_cell_length_b 7.18575601
_cell_length_c 7.18575601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCo2
_chemical_formula_sum 'Tb8 Co16'
_cell_volume 371.03715366
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.25000000 0.75000000 1.0
Tb Tb1 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb2 1 0.25000000 0.75000000 0.25000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb4 1 0.75000000 0.25000000 0.25000000 1.0
Tb Tb5 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb6 1 0.75000000 0.75000000 0.75000000 1.0
Tb Tb7 1 0.00000000 0.50000000 0.00000000 1.0
Co Co8 1 0.12500000 0.87500000 0.87500000 1.0
Co Co9 1 0.37500000 0.37500000 0.12500000 1.0
Co Co10 1 0.37500000 0.62500000 0.87500000 1.0
Co Co11 1 0.12500000 0.12500000 0.12500000 1.0
Co Co12 1 0.12500000 0.37500000 0.37500000 1.0
Co Co13 1 0.37500000 0.87500000 0.62500000 1.0
Co Co14 1 0.37500000 0.12500000 0.37500000 1.0
Co Co15 1 0.12500000 0.62500000 0.62500000 1.0
Co Co16 1 0.62500000 0.87500000 0.37500000 1.0
Co Co17 1 0.87500000 0.37500000 0.62500000 1.0
Co Co18 1 0.87500000 0.62500000 0.37500000 1.0
Co Co19 1 0.62500000 0.12500000 0.62500000 1.0
Co Co20 1 0.62500000 0.37500000 0.87500000 1.0
Co Co21 1 0.87500000 0.87500000 0.12500000 1.0
Co Co22 1 0.87500000 0.12500000 0.87500000 1.0
Co Co23 1 0.62500000 0.62500000 0.12500000 1.0
| [
[
4.400358907887819,
3.111523623422107,
7.6216452
],
[
0,
0,
0
],
[
2.9335726052585454,
3.630110893992458,
5.0810968
],
[
2.2001794539439095,
1.5557618117110539,
3.8108226
],
[
2.2001794539439095,
1.5557618117110539,
6.351370999999999
],
... | [
[
4.40035890788782,
0,
2.5405483999999996
],
[
1.4667863026292718,
4.148698164562809,
2.5405484
],
[
0,
0,
5.081096799999999
]
] | [
65,
65,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.182658 | 0 | 0 | 227 | 227 | [
"Tb",
"Co"
] |
mp-4790 | mp-4790 | ThGeO4 | # generated using pymatgen
data_ThGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13047101
_cell_length_b 6.13047101
_cell_length_c 6.13047101
_cell_angle_alpha 106.84824242
_cell_angle_beta 106.84824242
_cell_angle_gamma 114.85507661
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGeO4
_chemical_formula_sum 'Th2 Ge2 O8'
_cell_volume 176.17593379
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.00000000 1
Th Th1 1 0.75000000 0.25000000 0.50000000 1
Ge Ge2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.82132900 0.00334700 0.18201800 1
O O5 1 0.88931100 0.57132900 0.31798200 1
O O6 1 0.25334700 0.57132900 0.68201800 1
O O7 1 0.82132900 0.63931100 0.81798200 1
O O8 1 0.36068900 0.17867100 0.18201800 1
O O9 1 0.42867100 0.74665300 0.31798200 1
O O10 1 0.42867100 0.11068900 0.68201800 1
O O11 1 0.99665300 0.17867100 0.81798200 1
| # generated using pymatgen
data_ThGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30613400
_cell_length_b 7.30613400
_cell_length_c 6.60087200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGeO4
_chemical_formula_sum 'Th4 Ge4 O16'
_cell_volume 352.35186759
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.25000000 1.0
Th Th1 1 0.50000000 0.50000000 0.00000000 1.0
Th Th2 1 0.50000000 0.00000000 0.75000000 1.0
Th Th3 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.50000000 0.75000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.18201800 0.50000000 0.92867100 1.0
O O9 1 0.00000000 0.81798200 0.17867100 1.0
O O10 1 0.50000000 0.68201800 0.67867100 1.0
O O11 1 0.81798200 0.50000000 0.92867100 1.0
O O12 1 0.50000000 0.18201800 0.07132900 1.0
O O13 1 0.31798200 0.50000000 0.32132900 1.0
O O14 1 0.18201800 0.00000000 0.82132900 1.0
O O15 1 0.50000000 0.81798200 0.07132900 1.0
O O16 1 0.68201800 0.00000000 0.42867100 1.0
O O17 1 0.50000000 0.31798200 0.67867100 1.0
O O18 1 0.00000000 0.18201800 0.17867100 1.0
O O19 1 0.31798200 0.00000000 0.42867100 1.0
O O20 1 0.00000000 0.68201800 0.57132900 1.0
O O21 1 0.81798200 0.00000000 0.82132900 1.0
O O22 1 0.68201800 0.50000000 0.32132900 1.0
O O23 1 0.00000000 0.31798200 0.57132900 1.0
| [
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1.3184389942638577,
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],
[
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3.5928822098108926,
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1.2883935998330245
],
[
0,
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0
],
[
-0.11686595446872627,
1.766629426681381... | [
[
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],
[
-3.230447436830214,
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[
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90,
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32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.256893 | 3.9068 | 0 | 141 | 141 | [
"Ge",
"O",
"Th"
] |
mp-1523104 | mp-1523104 | SrCaSmBiO6 | # generated using pymatgen
data_SrCaSmBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90883759
_cell_length_b 6.09579195
_cell_length_c 8.50361171
_cell_angle_alpha 89.96921887
_cell_angle_beta 89.70536647
_cell_angle_gamma 89.92511383
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaSmBiO6
_chemical_formula_sum 'Sr2 Ca2 Sm2 Bi2 O12'
_cell_volume 306.28761477
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.51151367 0.55176000 0.25006747 1
Sr Sr1 1 0.48848633 0.44824000 0.74993253 1
Ca Ca2 1 0.98571634 0.04861770 0.24788140 1
Ca Ca3 1 0.01428366 0.95138230 0.75211860 1
Sm Sm4 1 0.50000000 -0.00000000 -0.00000000 1
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1
Bi Bi6 1 0.00000000 0.50000000 -0.00000000 1
Bi Bi7 1 0.50000000 -0.00000000 0.50000000 1
O O8 1 0.18072016 0.20483152 0.93428383 1
O O9 1 0.31544489 0.70849490 0.55698725 1
O O10 1 0.81927984 0.79516848 0.06571617 1
O O11 1 0.68455511 0.29150510 0.44301275 1
O O12 1 0.29309559 0.69138810 0.94796363 1
O O13 1 0.20648421 0.18757779 0.56635265 1
O O14 1 0.70690441 0.30861190 0.05203637 1
O O15 1 0.79351579 0.81242221 0.43364735 1
O O16 1 0.37518858 0.96247723 0.26168899 1
O O17 1 0.10281420 0.43776005 0.23876709 1
O O18 1 0.62481142 0.03752277 0.73831101 1
O O19 1 0.89718580 0.56223995 0.76123291 1
| # generated using pymatgen
data_SrCaSmBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90883759
_cell_length_b 6.09579195
_cell_length_c 8.50361171
_cell_angle_alpha 89.96921887
_cell_angle_beta 89.70536647
_cell_angle_gamma 89.92511383
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaSmBiO6
_chemical_formula_sum 'Sr2 Ca2 Sm2 Bi2 O12'
_cell_volume 306.28761515
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.51151367 0.55176000 0.25006747 1.0
Sr Sr1 1 0.48848633 0.44824000 0.74993253 1.0
Ca Ca2 1 0.98571634 0.04861770 0.24788140 1.0
Ca Ca3 1 0.01428366 0.95138230 0.75211860 1.0
Sm Sm4 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.18072016 0.20483152 0.93428383 1.0
O O9 1 0.31544489 0.70849490 0.55698725 1.0
O O10 1 0.81927984 0.79516848 0.06571617 1.0
O O11 1 0.68455511 0.29150510 0.44301275 1.0
O O12 1 0.29309559 0.69138810 0.94796363 1.0
O O13 1 0.20648421 0.18757779 0.56635265 1.0
O O14 1 0.70690441 0.30861190 0.05203637 1.0
O O15 1 0.79351579 0.81242221 0.43364735 1.0
O O16 1 0.37518858 0.96247723 0.26168899 1.0
O O17 1 0.10281420 0.43776005 0.23876709 1.0
O O18 1 0.62481142 0.03752277 0.73831101 1.0
O O19 1 0.89718580 0.56223995 0.76123291 1.0
| [
[
3.026798020750397,
3.3634108201971666,
2.143825958469852
],
[
2.889911969224179,
2.7323750653276386,
6.393445636715593
],
[
5.824747289994035,
0.29636308944667933,
2.137997412632732
],
[
0.09196269998053948,
5.799422796078126,
6.399274182552713
],
[
... | [
[
5.908759464974199,
0,
0.030385030439866643
],
[
0.007950525000376941,
6.095785885524805,
0.0032748547455783276
],
[
0,
0,
8.50361171
]
] | [
38,
38,
20,
20,
62,
62,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.806555 | 1.7071 | 0 | 2 | 2 | [
"Bi",
"Ca",
"O",
"Sm",
"Sr"
] |
mp-1019324 | mp-1019324 | TbTe2 | # generated using pymatgen
data_TbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45522700
_cell_length_b 4.45522700
_cell_length_c 8.94202100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTe2
_chemical_formula_sum 'Tb2 Te4'
_cell_volume 177.49060066
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.50000000 0.72842900 1
Tb Tb1 1 0.50000000 0.00000000 0.27157100 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.00000000 0.50000000 0.37156400 1
Te Te5 1 0.50000000 0.00000000 0.62843600 1
| # generated using pymatgen
data_TbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45522700
_cell_length_b 4.45522700
_cell_length_c 8.94202100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTe2
_chemical_formula_sum 'Tb2 Te4'
_cell_volume 177.49060066
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.50000000 0.72842900 1.0
Tb Tb1 1 0.50000000 0.00000000 0.27157100 1.0
Te Te2 1 0.00000000 0.00000000 0.00000000 1.0
Te Te3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.37156400 1.0
Te Te5 1 0.50000000 0.00000000 0.62843600 1.0
| [
[
-1.3640198712562162e-16,
2.2276135,
6.513627415009
],
[
2.2276135,
0,
2.4283935849910003
],
[
0,
0,
0
],
[
2.2276135,
2.2276135,
2.7280397425124324e-16
],
[
-1.3640198712562162e-16,
2.2276135,
3.3225330908440003
],
[
2.2276135,
... | [
[
4.455227,
0,
2.7280397425124324e-16
],
[
-2.7280397425124324e-16,
4.455227,
2.7280397425124324e-16
],
[
0,
0,
8.942021
]
] | [
65,
65,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.449414 | 0 | 0.037403 | 129 | 129 | [
"Tb",
"Te"
] |
mp-1219527 | mp-1219527 | Sc(CuSe)3 | # generated using pymatgen
data_Sc(CuSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50203910
_cell_length_b 7.50203910
_cell_length_c 7.50203946
_cell_angle_alpha 54.04990550
_cell_angle_beta 54.04990550
_cell_angle_gamma 54.04990123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(CuSe)3
_chemical_formula_sum 'Sc2 Cu6 Se6'
_cell_volume 257.06877821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.83376700 0.83376700 0.83376700 1
Sc Sc1 1 0.16623300 0.16623300 0.16623300 1
Cu Cu2 1 0.62774100 0.27650800 0.97592800 1
Cu Cu3 1 0.97592800 0.62774100 0.27650800 1
Cu Cu4 1 0.27650800 0.97592800 0.62774100 1
Cu Cu5 1 0.72349200 0.02407200 0.37225900 1
Cu Cu6 1 0.02407200 0.37225900 0.72349200 1
Cu Cu7 1 0.37225900 0.72349200 0.02407200 1
Se Se8 1 0.42436300 0.09547500 0.74856400 1
Se Se9 1 0.09547500 0.74856400 0.42436300 1
Se Se10 1 0.74856400 0.42436300 0.09547500 1
Se Se11 1 0.25143600 0.57563700 0.90452500 1
Se Se12 1 0.90452500 0.25143600 0.57563700 1
Se Se13 1 0.57563700 0.90452500 0.25143600 1
| # generated using pymatgen
data_Sc(CuSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81753033
_cell_length_b 6.81753033
_cell_length_c 19.15957119
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(CuSe)3
_chemical_formula_sum 'Sc6 Cu18 Se18'
_cell_volume 771.20630986
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.16623300 1.0
Sc Sc1 1 0.66666667 0.33333333 0.16710033 1.0
Sc Sc2 1 0.66666667 0.33333333 0.49956633 1.0
Sc Sc3 1 0.33333333 0.66666667 0.50043367 1.0
Sc Sc4 1 0.33333333 0.66666667 0.83289967 1.0
Sc Sc5 1 0.00000000 0.00000000 0.83376700 1.0
Cu Cu6 1 0.98413100 0.66768200 0.03994100 1.0
Cu Cu7 1 0.68355100 0.01586900 0.03994100 1.0
Cu Cu8 1 0.33231800 0.31644900 0.03994100 1.0
Cu Cu9 1 0.33434867 0.01688433 0.29339233 1.0
Cu Cu10 1 0.98311567 0.31746433 0.29339233 1.0
Cu Cu11 1 0.68253567 0.66565133 0.29339233 1.0
Cu Cu12 1 0.65079767 0.00101533 0.37327433 1.0
Cu Cu13 1 0.35021767 0.34920233 0.37327433 1.0
Cu Cu14 1 0.99898467 0.64978233 0.37327433 1.0
Cu Cu15 1 0.00101533 0.35021767 0.62672567 1.0
Cu Cu16 1 0.64978233 0.65079767 0.62672567 1.0
Cu Cu17 1 0.34920233 0.99898467 0.62672567 1.0
Cu Cu18 1 0.31746433 0.33434867 0.70660767 1.0
Cu Cu19 1 0.01688433 0.68253567 0.70660767 1.0
Cu Cu20 1 0.66565133 0.98311567 0.70660767 1.0
Cu Cu21 1 0.66768200 0.68355100 0.96005900 1.0
Cu Cu22 1 0.31644900 0.98413100 0.96005900 1.0
Cu Cu23 1 0.01586900 0.33231800 0.96005900 1.0
Se Se24 1 0.00757000 0.66822900 0.24386600 1.0
Se Se25 1 0.33177100 0.33934100 0.24386600 1.0
Se Se26 1 0.66065900 0.99243000 0.24386600 1.0
Se Se27 1 0.00600767 0.34090333 0.08946733 1.0
Se Se28 1 0.33489567 0.99399233 0.08946733 1.0
Se Se29 1 0.65909667 0.66510433 0.08946733 1.0
Se Se30 1 0.67423667 0.00156233 0.57719933 1.0
Se Se31 1 0.99843767 0.67267433 0.57719933 1.0
Se Se32 1 0.32732567 0.32576333 0.57719933 1.0
Se Se33 1 0.67267433 0.67423667 0.42280067 1.0
Se Se34 1 0.00156233 0.32732567 0.42280067 1.0
Se Se35 1 0.32576333 0.99843767 0.42280067 1.0
Se Se36 1 0.34090333 0.33489567 0.91053267 1.0
Se Se37 1 0.66510433 0.00600767 0.91053267 1.0
Se Se38 1 0.99399233 0.65909667 0.91053267 1.0
Se Se39 1 0.33934100 0.00757000 0.75613400 1.0
Se Se40 1 0.66822900 0.66065900 0.75613400 1.0
Se Se41 1 0.99243000 0.33177100 0.75613400 1.0
| [
[
6.93663767277043,
4.704388077563747,
8.906845716342163
],
[
1.3829979961519785,
0.9379413472800606,
4.790672983876774
],
[
3.0894977888187856,
3.541921515480877,
3.7000448279599465
],
[
6.004785483713678,
5.506507270928969,
5.866665873056911
],
[
... | [
[
6.073115640119908,
0,
3.0977396201094676
],
[
2.2465200288025002,
5.642329424843808,
3.097739620109468
],
[
0,
0,
7.50203946
]
] | [
21,
21,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.8575 | 0.9245 | 0.026248 | 148 | 148 | [
"Cu",
"Sc",
"Se"
] |
mp-864946 | mp-864946 | MnCuPd2 | # generated using pymatgen
data_MnCuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33093994
_cell_length_b 4.33093994
_cell_length_c 4.33093994
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuPd2
_chemical_formula_sum 'Mn1 Cu1 Pd2'
_cell_volume 57.44225563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_MnCuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12487400
_cell_length_b 6.12487400
_cell_length_c 6.12487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCuPd2
_chemical_formula_sum 'Mn4 Cu4 Pd8'
_cell_volume 229.76902262
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.5004693402031015,
1.7680988266066655,
4.3309399399999995
],
[
3.7507040103046525,
2.652148239909999,
6.49640991
],
[
1.2502346701015505,
0.8840494133033322,
2.1654699699999984
]
] | [
[
3.750704010304653,
0,
2.1654699699999997
],
[
1.2502346701015503,
3.536197653213332,
2.1654699699999997
],
[
0,
0,
4.33093994
]
] | [
25,
29,
46,
46
] | [
1,
1,
1
] | -0.223007 | 0 | 0 | 225 | 225 | [
"Mn",
"Cu",
"Pd"
] |
mp-30816 | mp-30816 | Li2AlPd | # generated using pymatgen
data_Li2AlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31865608
_cell_length_b 4.31865608
_cell_length_c 4.31865608
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlPd
_chemical_formula_sum 'Li2 Al1 Pd1'
_cell_volume 56.95486965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_Li2AlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10750200
_cell_length_b 6.10750200
_cell_length_c 6.10750200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlPd
_chemical_formula_sum 'Li8 Al4 Pd4'
_cell_volume 227.81947856
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.00000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd12 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd13 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.25000000 0.25000000 1.0
| [
[
3.7400658754881215,
2.6446259426420533,
6.47798412
],
[
2.4933772503254144,
1.7630839617613694,
4.318656079999999
],
[
0,
0,
0
],
[
1.2466886251627072,
0.8815419808806847,
2.15932804
]
] | [
[
3.7400658754881215,
0,
2.1593280399999997
],
[
1.2466886251627065,
3.526167923522737,
2.1593280399999997
],
[
0,
0,
4.31865608
]
] | [
3,
3,
13,
46
] | [
1,
1,
1
] | -0.534961 | 0 | 0 | 216 | 216 | [
"Li",
"Al",
"Pd"
] |
mp-865625 | mp-865625 | Na2MgSn | # generated using pymatgen
data_Na2MgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08261997
_cell_length_b 5.08261997
_cell_length_c 10.07058500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999957
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MgSn
_chemical_formula_sum 'Na4 Mg2 Sn2'
_cell_volume 225.29969798
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666700 0.33333300 0.07965200 1
Na Na1 1 0.66666700 0.33333300 0.42034800 1
Na Na2 1 0.33333300 0.66666700 0.57965200 1
Na Na3 1 0.33333300 0.66666700 0.92034800 1
Mg Mg4 1 0.00000000 0.00000000 0.25000000 1
Mg Mg5 1 0.00000000 0.00000000 0.75000000 1
Sn Sn6 1 0.33333300 0.66666700 0.25000000 1
Sn Sn7 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Na2MgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08261997
_cell_length_b 5.08261997
_cell_length_c 10.07058500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MgSn
_chemical_formula_sum 'Na4 Mg2 Sn2'
_cell_volume 225.29969726
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666667 0.33333333 0.07965200 1.0
Na Na1 1 0.66666667 0.33333333 0.42034800 1.0
Na Na2 1 0.33333333 0.66666667 0.57965200 1.0
Na Na3 1 0.33333333 0.66666667 0.92034800 1.0
Mg Mg4 1 0.00000000 0.00000000 0.25000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.75000000 1.0
Sn Sn6 1 0.33333333 0.66666667 0.25000000 1.0
Sn Sn7 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
-1.0901905303870173e-15,
2.9344520015106275,
9.26844276358
],
[
-1.0901905303870173e-15,
2.9344520015106275,
5.8374347364200005
],
[
2.5413100015171115,
1.4672260007553137,
4.233150263580002
],
[
2.5413100015171115,
1.4672260007553137,
0.8021422364200016... | [
[
5.082620003034223,
0,
1.4397890664577042e-15
],
[
-2.541310001517113,
4.401678002265942,
3.112207138771458e-16
],
[
0,
0,
10.070585
]
] | [
11,
11,
11,
11,
12,
12,
50,
50
] | [
1,
1,
1
] | -0.20044 | 0.0234 | 0 | 194 | 194 | [
"Na",
"Mg",
"Sn"
] |
mp-1186295 | mp-1186295 | NdCdAg2 | # generated using pymatgen
data_NdCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06320417
_cell_length_b 5.06320417
_cell_length_c 5.06320417
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCdAg2
_chemical_formula_sum 'Nd1 Cd1 Ag2'
_cell_volume 91.78280414
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_NdCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16045201
_cell_length_b 7.16045201
_cell_length_c 7.16045201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCdAg2
_chemical_formula_sum 'Nd4 Cd4 Ag8'
_cell_volume 367.13121751
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.9232422905115354,
2.0670444466720017,
5.063204169999998
],
[
1.4616211452557677,
1.0335222233360009,
2.531602085
],
[
4.384863435767303,
3.1005666700080026,
7.594806254999998
]
] | [
[
4.384863435767303,
0,
2.5316020849999994
],
[
1.4616211452557677,
4.134088893344003,
2.531602085
],
[
0,
0,
5.063204169999999
]
] | [
60,
48,
47,
47
] | [
1,
1,
1
] | -0.282467 | 0 | 0 | 225 | 225 | [
"Ag",
"Cd",
"Nd"
] |
mp-499 | mp-499 | AgO | # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29851257
_cell_length_b 3.29851257
_cell_length_c 5.60909900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.37844370
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO
_chemical_formula_sum 'Ag2 O2'
_cell_volume 60.92197340
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.00000000 0.00000000 1
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1
O O2 1 0.00000000 0.00000000 0.75000000 1
O O3 1 0.00000000 0.00000000 0.25000000 1
| # generated using pymatgen
data_AgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52526400
_cell_length_b 4.80028400
_cell_length_c 5.60909900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO
_chemical_formula_sum 'Ag4 O4'
_cell_volume 121.84394666
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.25000000 0.75000000 0.50000000 1.0
Ag Ag1 1 0.25000000 0.25000000 0.00000000 1.0
Ag Ag2 1 0.75000000 0.25000000 0.50000000 1.0
Ag Ag3 1 0.75000000 0.75000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.25000000 1.0
O O5 1 0.00000000 0.00000000 0.75000000 1.0
O O6 1 0.50000000 0.50000000 0.25000000 1.0
O O7 1 0.50000000 0.50000000 0.75000000 1.0
| [
[
-0.09719199756540213,
1.6463899930518433,
1.0098782151994527e-16
],
[
1.454872289869196,
3.2927799861036866,
2.8045495000000003
],
[
0,
0,
1.40227475
],
[
0,
0,
4.2068242499999995
]
] | [
[
3.29851257,
0,
2.0197564303989051e-16
],
[
-0.19438399513080426,
3.2927799861036866,
2.0197564303989051e-16
],
[
0,
0,
5.609099
]
] | [
47,
47,
8,
8
] | [
1,
1,
1
] | -0.445126 | 0 | 0 | 66 | 66 | [
"Ag",
"O"
] |
mp-1228117 | mp-1228117 | Al4SiPd | # generated using pymatgen
data_Al4SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31612489
_cell_length_b 7.31612489
_cell_length_c 7.31612407
_cell_angle_alpha 33.72825018
_cell_angle_beta 33.72825018
_cell_angle_gamma 33.72824880
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4SiPd
_chemical_formula_sum 'Al4 Si1 Pd1'
_cell_volume 107.57041456
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.62962400 0.62962400 0.62962400 1
Al Al1 1 0.12016700 0.12016700 0.12016700 1
Al Al2 1 0.87983300 0.87983300 0.87983300 1
Al Al3 1 0.37037600 0.37037600 0.37037600 1
Si Si4 1 0.50000000 0.50000000 0.50000000 1
Pd Pd5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Al4SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24485997
_cell_length_b 4.24485997
_cell_length_c 20.68029513
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4SiPd
_chemical_formula_sum 'Al12 Si3 Pd3'
_cell_volume 322.71124584
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33333333 0.66666667 0.29629067 1.0
Al Al1 1 0.00000000 0.00000000 0.12016700 1.0
Al Al2 1 0.66666667 0.33333333 0.21316633 1.0
Al Al3 1 0.33333333 0.66666667 0.03704267 1.0
Al Al4 1 0.00000000 0.00000000 0.62962400 1.0
Al Al5 1 0.66666667 0.33333333 0.45350033 1.0
Al Al6 1 0.33333333 0.66666667 0.54649967 1.0
Al Al7 1 0.00000000 0.00000000 0.37037600 1.0
Al Al8 1 0.66666667 0.33333333 0.96295733 1.0
Al Al9 1 0.33333333 0.66666667 0.78683367 1.0
Al Al10 1 0.00000000 0.00000000 0.87983300 1.0
Al Al11 1 0.66666667 0.33333333 0.70370933 1.0
Si Si12 1 0.33333333 0.66666667 0.16666667 1.0
Si Si13 1 1.00000000 1.00000000 0.50000000 1.0
Si Si14 1 0.66666667 0.33333333 0.83333333 1.0
Pd Pd15 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd16 1 0.66666667 0.33333333 0.33333333 1.0
Pd Pd17 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
3.7190741964258764,
2.2788713533203526,
2.3637221835226665
],
[
0.7098045642508994,
0.4349343956304824,
4.974612376335191
],
[
5.197013149854467,
3.1844818803061927,
4.804403749672374
],
[
2.187743517679489,
1.3405449226163213,
7.415293942484899
],
[... | [
[
4.062311722569621,
0,
1.2314460280037813
],
[
1.8445059915357445,
3.619416275936674,
1.2314460280037813
],
[
0,
0,
7.31612407
]
] | [
13,
13,
13,
13,
14,
46
] | [
1,
1,
1
] | -0.30645 | 0 | 0.031517 | 166 | 166 | [
"Al",
"Pd",
"Si"
] |
mp-1208279 | mp-1208279 | Ti5AgSn3 | # generated using pymatgen
data_Ti5AgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30486469
_cell_length_b 8.30486469
_cell_length_c 5.63828000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000553
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5AgSn3
_chemical_formula_sum 'Ti10 Ag2 Sn6'
_cell_volume 336.77695752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.29059200 0.00000000 0.25000000 1
Ti Ti1 1 0.70940800 0.00000000 0.75000000 1
Ti Ti2 1 0.00000000 0.29059200 0.25000000 1
Ti Ti3 1 0.00000000 0.70940800 0.75000000 1
Ti Ti4 1 0.70940800 0.70940800 0.25000000 1
Ti Ti5 1 0.29059200 0.29059200 0.75000000 1
Ti Ti6 1 0.33333300 0.66666700 0.00000000 1
Ti Ti7 1 0.66666700 0.33333300 0.00000000 1
Ti Ti8 1 0.66666700 0.33333300 0.50000000 1
Ti Ti9 1 0.33333300 0.66666700 0.50000000 1
Ag Ag10 1 0.00000000 0.00000000 0.00000000 1
Ag Ag11 1 0.00000000 0.00000000 0.50000000 1
Sn Sn12 1 0.62583000 0.00000000 0.25000000 1
Sn Sn13 1 0.37417000 0.00000000 0.75000000 1
Sn Sn14 1 0.00000000 0.62583000 0.25000000 1
Sn Sn15 1 0.00000000 0.37417000 0.75000000 1
Sn Sn16 1 0.37417000 0.37417000 0.25000000 1
Sn Sn17 1 0.62583000 0.62583000 0.75000000 1
| # generated using pymatgen
data_Ti5AgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30486469
_cell_length_b 8.30486469
_cell_length_c 5.63828000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5AgSn3
_chemical_formula_sum 'Ti10 Ag2 Sn6'
_cell_volume 336.77697597
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.29059200 0.00000000 0.25000000 1.0
Ti Ti1 1 0.70940800 0.00000000 0.75000000 1.0
Ti Ti2 1 0.00000000 0.29059200 0.25000000 1.0
Ti Ti3 1 0.00000000 0.70940800 0.75000000 1.0
Ti Ti4 1 0.70940800 0.70940800 0.25000000 1.0
Ti Ti5 1 0.29059200 0.29059200 0.75000000 1.0
Ti Ti6 1 0.33333333 0.66666667 0.00000000 1.0
Ti Ti7 1 0.66666667 0.33333333 0.00000000 1.0
Ti Ti8 1 0.66666667 0.33333333 0.50000000 1.0
Ti Ti9 1 0.33333333 0.66666667 0.50000000 1.0
Ag Ag10 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag11 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn12 1 0.62583000 0.00000000 0.25000000 1.0
Sn Sn13 1 0.37417000 0.00000000 0.75000000 1.0
Sn Sn14 1 0.00000000 0.62583000 0.25000000 1.0
Sn Sn15 1 0.00000000 0.37417000 0.75000000 1.0
Sn Sn16 1 0.37417000 0.37417000 0.25000000 1.0
Sn Sn17 1 0.62583000 0.62583000 0.75000000 1.0
| [
[
4.228710000000001,
5.102220814734517,
2.945769217451327
],
[
1.4095700000000009,
2.090002581018726,
1.2066638217184147
],
[
4.2287099999999995,
1.503598477586213e-17,
2.4133272399964802
],
[
1.4095700000000027,
7.192223395753244,
1.73910579917326
],
... | [
[
5.63828,
0,
3.452450777348269e-16
],
[
2.7535921368670964e-15,
7.192223395753244,
-4.152431650830261
],
[
0,
0,
8.30486469
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
47,
47,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.296426 | 0 | 0.012992 | 193 | 193 | [
"Ag",
"Sn",
"Ti"
] |
mp-1207480 | mp-1207480 | Y2MnC4 | # generated using pymatgen
data_Y2MnC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62503918
_cell_length_b 6.62503918
_cell_length_c 6.62503918
_cell_angle_alpha 135.10627726
_cell_angle_beta 110.18236442
_cell_angle_gamma 86.93742985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MnC4
_chemical_formula_sum 'Y4 Mn2 C8'
_cell_volume 184.45099526
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50925000 0.35404100 0.15520900 1
Y Y1 1 0.49075000 0.64595900 0.84479100 1
Y Y2 1 0.19883200 0.85404100 0.34479100 1
Y Y3 1 0.80116800 0.14595900 0.65520900 1
Mn Mn4 1 0.00000000 0.25000000 0.25000000 1
Mn Mn5 1 0.00000000 0.75000000 0.75000000 1
C C6 1 0.24964000 0.07848000 0.17116100 1
C C7 1 0.75036000 0.92152000 0.82883900 1
C C8 1 0.90731900 0.57848000 0.32883900 1
C C9 1 0.09268100 0.42152000 0.67116100 1
C C10 1 0.46983100 0.12875600 0.34107400 1
C C11 1 0.53016900 0.87124400 0.65892600 1
C C12 1 0.78768200 0.62875600 0.15892600 1
C C13 1 0.21231800 0.37124400 0.84107400 1
| # generated using pymatgen
data_Y2MnC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05923000
_cell_length_b 7.58265000
_cell_length_c 9.61624601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MnC4
_chemical_formula_sum 'Y8 Mn4 C16'
_cell_volume 368.90199110
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.15520900 0.35404100 1.0
Y Y1 1 0.00000000 0.84479100 0.64595900 1.0
Y Y2 1 0.50000000 0.84479100 0.35404100 1.0
Y Y3 1 0.50000000 0.15520900 0.64595900 1.0
Y Y4 1 0.50000000 0.65520900 0.85404100 1.0
Y Y5 1 0.50000000 0.34479100 0.14595900 1.0
Y Y6 1 0.00000000 0.34479100 0.85404100 1.0
Y Y7 1 0.00000000 0.65520900 0.14595900 1.0
Mn Mn8 1 0.25000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.75000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.75000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.25000000 0.50000000 0.50000000 1.0
C C12 1 0.50000000 0.67116050 0.57847950 1.0
C C13 1 0.50000000 0.32883950 0.42152050 1.0
C C14 1 0.00000000 0.32883950 0.57847950 1.0
C C15 1 0.00000000 0.67116050 0.42152050 1.0
C C16 1 0.50000000 0.84107450 0.62875650 1.0
C C17 1 0.50000000 0.15892550 0.37124350 1.0
C C18 1 0.00000000 0.15892550 0.62875650 1.0
C C19 1 0.00000000 0.84107450 0.37124350 1.0
C C20 1 0.00000000 0.17116050 0.07847950 1.0
C C21 1 0.00000000 0.82883950 0.92152050 1.0
C C22 1 0.50000000 0.82883950 0.07847950 1.0
C C23 1 0.50000000 0.17116050 0.92152050 1.0
C C24 1 0.00000000 0.34107450 0.12875650 1.0
C C25 1 0.00000000 0.65892550 0.87124350 1.0
C C26 1 0.50000000 0.65892550 0.12875650 1.0
C C27 1 0.50000000 0.34107450 0.87124350 1.0
| [
[
3.091718555639921,
4.770344655174308,
5.766385743210025
],
[
3.3768939580938335,
1.1838929768508208,
5.076101354024918
],
[
4.87318857308258,
2.922042117916332,
8.079268503475914
],
[
1.5954239406511737,
3.032195514108797,
2.763218593759029
],
[
... | [
[
4.675912648449151,
0,
1.9317476859539295
],
[
1.7926998652846031,
5.954237632025129,
2.2857002320775606
],
[
0,
0,
6.625039179203452
]
] | [
39,
39,
39,
39,
25,
25,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.256935 | 0 | 0.018446 | 72 | 72 | [
"C",
"Mn",
"Y"
] |
mp-1219497 | mp-1219497 | Sc(Fe5Si)2 | # generated using pymatgen
data_Sc(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72617600
_cell_length_b 6.27842346
_cell_length_c 6.27842346
_cell_angle_alpha 98.57360983
_cell_angle_beta 112.10977850
_cell_angle_gamma 67.89022150
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(Fe5Si)2
_chemical_formula_sum 'Sc1 Fe10 Si2'
_cell_volume 159.90143716
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.63982900 0.36017100 0.63982900 1
Fe Fe2 1 0.36017100 0.63982900 0.36017100 1
Fe Fe3 1 0.00000000 0.35016200 0.35016200 1
Fe Fe4 1 0.00000000 0.64983800 0.64983800 1
Fe Fe5 1 0.50000000 0.80123100 0.80123100 1
Fe Fe6 1 0.50000000 0.19876900 0.19876900 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Si Si11 1 0.73281800 0.76718200 0.23281800 1
Si Si12 1 0.26718200 0.23281800 0.76718200 1
| # generated using pymatgen
data_Sc(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72617600
_cell_length_b 8.19049200
_cell_length_c 8.26156800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(Fe5Si)2
_chemical_formula_sum 'Sc2 Fe20 Si4'
_cell_volume 319.80287427
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.13982900 1.0
Fe Fe3 1 0.50000000 0.50000000 0.86017100 1.0
Fe Fe4 1 0.00000000 0.35016200 0.00000000 1.0
Fe Fe5 1 0.00000000 0.64983800 0.00000000 1.0
Fe Fe6 1 0.50000000 0.80123100 0.00000000 1.0
Fe Fe7 1 0.50000000 0.19876900 0.00000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe10 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.63982900 1.0
Fe Fe13 1 0.00000000 0.00000000 0.36017100 1.0
Fe Fe14 1 0.50000000 0.85016200 0.50000000 1.0
Fe Fe15 1 0.50000000 0.14983800 0.50000000 1.0
Fe Fe16 1 0.00000000 0.30123100 0.50000000 1.0
Fe Fe17 1 0.00000000 0.69876900 0.50000000 1.0
Fe Fe18 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe19 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe20 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe21 1 0.75000000 0.75000000 0.25000000 1.0
Si Si22 1 0.00000000 0.50000000 0.73281800 1.0
Si Si23 1 0.00000000 0.50000000 0.26718200 1.0
Si Si24 1 0.50000000 0.00000000 0.23281800 1.0
Si Si25 1 0.50000000 0.00000000 0.76718200 1.0
| [
[
0,
0,
0
],
[
5.173975373278116,
2.0949413756255306,
6.099541463278025
],
[
1.4128915732948966,
3.7215773769268137,
2.800593982157688
],
[
3.6186419816840245,
2.0367238394312337,
3.649567700116951
],
[
2.968224964888988,
3.7797949131211106,
... | [
[
4.378633851019519,
0,
1.778849398257754
],
[
2.208233095553494,
5.816518752552344,
0.8428625866578286
],
[
0,
0,
6.278423460520131
]
] | [
21,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.241109 | 0 | 0.014008 | 71 | 71 | [
"Fe",
"Sc",
"Si"
] |
mp-1227368 | mp-1227368 | BaSrMgWO6 | # generated using pymatgen
data_BaSrMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75303774
_cell_length_b 5.75303774
_cell_length_c 5.75303774
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrMgWO6
_chemical_formula_sum 'Ba1 Sr1 Mg1 W1 O6'
_cell_volume 134.64079637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75915200 0.75915200 0.24084800 1
O O5 1 0.24084800 0.75915200 0.24084800 1
O O6 1 0.75915200 0.24084800 0.24084800 1
O O7 1 0.24084800 0.24084800 0.75915200 1
O O8 1 0.75915200 0.24084800 0.75915200 1
O O9 1 0.24084800 0.75915200 0.75915200 1
| # generated using pymatgen
data_BaSrMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13602400
_cell_length_b 8.13602400
_cell_length_c 8.13602400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrMgWO6
_chemical_formula_sum 'Ba4 Sr4 Mg4 W4 O24'
_cell_volume 538.56318483
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.50000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.75915200 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.25915200 0.50000000 1.0
O O18 1 0.00000000 0.00000000 0.24084800 1.0
O O19 1 0.74084800 0.00000000 0.50000000 1.0
O O20 1 0.00000000 0.74084800 0.50000000 1.0
O O21 1 0.00000000 0.00000000 0.75915200 1.0
O O22 1 0.75915200 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.75915200 0.00000000 1.0
O O24 1 0.00000000 0.50000000 0.74084800 1.0
O O25 1 0.74084800 0.50000000 0.00000000 1.0
O O26 1 0.00000000 0.24084800 0.00000000 1.0
O O27 1 0.00000000 0.50000000 0.25915200 1.0
O O28 1 0.25915200 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.25915200 0.00000000 1.0
O O30 1 0.50000000 0.00000000 0.74084800 1.0
O O31 1 0.24084800 0.00000000 0.00000000 1.0
O O32 1 0.50000000 0.74084800 0.00000000 1.0
O O33 1 0.50000000 0.00000000 0.25915200 1.0
O O34 1 0.25915200 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.75915200 0.50000000 1.0
O O36 1 0.50000000 0.50000000 0.24084800 1.0
O O37 1 0.24084800 0.50000000 0.50000000 1.0
O O38 1 0.50000000 0.24084800 0.50000000 1.0
O O39 1 0.50000000 0.50000000 0.75915200 1.0
| [
[
1.6607589439235395,
1.174333911164541,
2.8765188700000013
],
[
4.982276831770614,
3.523001733493629,
8.629556610000002
],
[
3.321517887847076,
2.3486678223290856,
5.75303774
],
[
0,
0,
0
],
[
5.043073895189767,
3.565991749313539,
5.753037... | [
[
4.982276831770614,
0,
2.8765188700000004
],
[
1.6607589439235382,
4.697335644658172,
2.8765188700000004
],
[
0,
0,
5.75303774
]
] | [
56,
38,
12,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.960798 | 3.2391 | 0.011706 | 216 | 216 | [
"Ba",
"Mg",
"O",
"Sr",
"W"
] |
mp-22039 | mp-22039 | Dy3(CuGe)4 | # generated using pymatgen
data_Dy3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98515330
_cell_length_b 7.98515330
_cell_length_c 7.98515330
_cell_angle_alpha 149.58255298
_cell_angle_beta 130.81150471
_cell_angle_gamma 58.94021980
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3(CuGe)4
_chemical_formula_sum 'Dy3 Cu4 Ge4'
_cell_volume 193.59040776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.86990300 0.86990300 0.00000000 1
Dy Dy1 1 0.13009700 0.13009700 0.00000000 1
Dy Dy2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.85860400 0.66894600 0.18965800 1
Cu Cu4 1 0.14139600 0.33105400 0.81034200 1
Cu Cu5 1 0.47928800 0.66894600 0.81034200 1
Cu Cu6 1 0.52071200 0.33105400 0.18965800 1
Ge Ge7 1 0.28318300 0.78318300 0.50000000 1
Ge Ge8 1 0.80840000 0.50000000 0.30840000 1
Ge Ge9 1 0.19160000 0.50000000 0.69160000 1
Ge Ge10 1 0.71681700 0.21681700 0.50000000 1
| # generated using pymatgen
data_Dy3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18958800
_cell_length_b 6.64667400
_cell_length_c 13.90394800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3(CuGe)4
_chemical_formula_sum 'Dy6 Cu8 Ge8'
_cell_volume 387.18081560
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.13009700 1.0
Dy Dy1 1 0.50000000 0.50000000 0.36990300 1.0
Dy Dy2 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.63009700 1.0
Dy Dy4 1 0.00000000 0.00000000 0.86990300 1.0
Dy Dy5 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.18965800 0.33105400 1.0
Cu Cu7 1 0.50000000 0.31034200 0.16894600 1.0
Cu Cu8 1 0.00000000 0.81034200 0.33105400 1.0
Cu Cu9 1 0.50000000 0.68965800 0.16894600 1.0
Cu Cu10 1 0.50000000 0.68965800 0.83105400 1.0
Cu Cu11 1 0.00000000 0.81034200 0.66894600 1.0
Cu Cu12 1 0.50000000 0.31034200 0.83105400 1.0
Cu Cu13 1 0.00000000 0.18965800 0.66894600 1.0
Ge Ge14 1 0.00000000 0.50000000 0.21681700 1.0
Ge Ge15 1 0.50000000 0.80840000 0.00000000 1.0
Ge Ge16 1 0.50000000 0.19160000 0.00000000 1.0
Ge Ge17 1 0.50000000 0.00000000 0.28318300 1.0
Ge Ge18 1 0.50000000 0.00000000 0.71681700 1.0
Ge Ge19 1 0.00000000 0.30840000 0.50000000 1.0
Ge Ge20 1 0.00000000 0.69160000 0.50000000 1.0
Ge Ge21 1 0.00000000 0.50000000 0.78318300 1.0
| [
[
0.42812599201898294,
0.7801529868253806,
1.5748177383527369
],
[
2.8626954106189233,
5.216549372378755,
2.5449794090268174
],
[
-0.37601641510642775,
2.998351179602068,
-1.3831379813159033
],
[
1.2320686311413984,
0.8479097267820291,
4.5320386319276125
... | [
[
4.042854232850763,
0,
-1.0990801899886378
],
[
-0.7520328302128556,
5.996702359204136,
-2.7662759626318065
],
[
0,
0,
7.9851533
]
] | [
66,
66,
66,
29,
29,
29,
29,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.629983 | 0 | 0 | 71 | 71 | [
"Cu",
"Dy",
"Ge"
] |
mp-1018067 | mp-1018067 | CrFe3 | # generated using pymatgen
data_CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01225964
_cell_length_b 4.01225964
_cell_length_c 4.01225964
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFe3
_chemical_formula_sum 'Cr1 Fe3'
_cell_volume 45.67221664
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Fe Fe3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67419200
_cell_length_b 5.67419200
_cell_length_c 5.67419200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFe3
_chemical_formula_sum 'Cr4 Fe12'
_cell_volume 182.68886642
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe8 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe12 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe13 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe14 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.31647918321267,
1.6379981389271552,
4.01225964
],
[
1.1582395916063353,
0.818999069463577,
2.0061298199999995
],
[
3.4747187748190056,
2.456997208390732,
6.018389459999999
]
] | [
[
3.4747187748190065,
0,
2.0061298199999995
],
[
1.1582395916063348,
3.2759962778543095,
2.0061298199999995
],
[
0,
0,
4.01225964
]
] | [
24,
26,
26,
26
] | [
1,
1,
1
] | 0.063665 | 0 | 0.063665 | 225 | 225 | [
"Cr",
"Fe"
] |
mp-1188092 | mp-1188092 | PuWC2 | # generated using pymatgen
data_PuWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29175500
_cell_length_b 5.69825400
_cell_length_c 10.93596200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuWC2
_chemical_formula_sum 'Pu4 W4 C8'
_cell_volume 205.12863989
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.25000000 0.08501400 0.86028000 1
Pu Pu1 1 0.25000000 0.58501400 0.63972000 1
Pu Pu2 1 0.75000000 0.91498600 0.13972000 1
Pu Pu3 1 0.75000000 0.41498600 0.36028000 1
W W4 1 0.25000000 0.41309600 0.10693500 1
W W5 1 0.25000000 0.91309600 0.39306500 1
W W6 1 0.75000000 0.58690400 0.89306500 1
W W7 1 0.75000000 0.08690400 0.60693500 1
C C8 1 0.25000000 0.16166300 0.24539400 1
C C9 1 0.25000000 0.66166300 0.25460600 1
C C10 1 0.75000000 0.83833700 0.75460600 1
C C11 1 0.75000000 0.33833700 0.74539400 1
C C12 1 0.25000000 0.73606000 0.98931200 1
C C13 1 0.25000000 0.23606000 0.51068800 1
C C14 1 0.75000000 0.26394000 0.01068800 1
C C15 1 0.75000000 0.76394000 0.48931200 1
| # generated using pymatgen
data_PuWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29175500
_cell_length_b 5.69825400
_cell_length_c 10.93596200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuWC2
_chemical_formula_sum 'Pu4 W4 C8'
_cell_volume 205.12863989
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.25000000 0.58501400 0.36028000 1.0
Pu Pu1 1 0.25000000 0.08501400 0.13972000 1.0
Pu Pu2 1 0.75000000 0.41498600 0.63972000 1.0
Pu Pu3 1 0.75000000 0.91498600 0.86028000 1.0
W W4 1 0.25000000 0.91309600 0.60693500 1.0
W W5 1 0.25000000 0.41309600 0.89306500 1.0
W W6 1 0.75000000 0.08690400 0.39306500 1.0
W W7 1 0.75000000 0.58690400 0.10693500 1.0
C C8 1 0.25000000 0.66166300 0.74539400 1.0
C C9 1 0.25000000 0.16166300 0.75460600 1.0
C C10 1 0.75000000 0.33833700 0.25460600 1.0
C C11 1 0.75000000 0.83833700 0.24539400 1.0
C C12 1 0.25000000 0.23606000 0.48931200 1.0
C C13 1 0.25000000 0.73606000 0.01068800 1.0
C C14 1 0.75000000 0.76394000 0.51068800 1.0
C C15 1 0.75000000 0.26394000 0.98931200 1.0
| [
[
0.82293875,
0.4844313655560001,
9.40798938936
],
[
0.8229387499999998,
3.3335583655560006,
6.99595361064
],
[
2.4688162499999997,
5.213822634444,
1.5279726106400007
],
[
2.46881625,
2.364695634444,
3.94000838936
],
[
0.8229387499999999,
2.353... | [
[
3.291755,
0,
2.015618612163648e-16
],
[
-3.489174260914301e-16,
5.698254,
3.489174260914301e-16
],
[
0,
0,
10.935962
]
] | [
94,
94,
94,
94,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.186031 | 0 | 0 | 62 | 62 | [
"C",
"Pu",
"W"
] |
mp-1246571 | mp-1246571 | Mn2CoN2 | # generated using pymatgen
data_Mn2CoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86593500
_cell_length_b 2.86958100
_cell_length_c 11.49213000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CoN2
_chemical_formula_sum 'Mn4 Co2 N4'
_cell_volume 94.51165203
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.24641100 0.25000000 0.90154500 1
Mn Mn1 1 0.24641100 0.25000000 0.59845500 1
Mn Mn2 1 0.75358900 0.75000000 0.09845500 1
Mn Mn3 1 0.75358900 0.75000000 0.40154500 1
Co Co4 1 0.25319300 0.25000000 0.25000000 1
Co Co5 1 0.74680700 0.75000000 0.75000000 1
N N6 1 0.25096700 0.25000000 0.41260100 1
N N7 1 0.25096700 0.25000000 0.08739900 1
N N8 1 0.74903300 0.75000000 0.58739900 1
N N9 1 0.74903300 0.75000000 0.91260100 1
| # generated using pymatgen
data_Mn2CoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86775800
_cell_length_b 2.86775800
_cell_length_c 11.49213000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CoN2
_chemical_formula_sum 'Mn4 Co2 N4'
_cell_volume 94.51169022
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.15154500 1.0
Mn Mn1 1 0.00000000 0.00000000 0.84845500 1.0
Mn Mn2 1 0.50000000 0.50000000 0.65154500 1.0
Mn Mn3 1 0.50000000 0.50000000 0.34845500 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.00000000 0.50000000 1.0
N N6 1 0.50000000 0.50000000 0.16260100 1.0
N N7 1 0.50000000 0.50000000 0.83739900 1.0
N N8 1 0.00000000 0.00000000 0.66260100 1.0
N N9 1 0.00000000 0.00000000 0.33739900 1.0
| [
[
0.7061979092849999,
0.71739525,
10.36067234085
],
[
0.7061979092849999,
0.71739525,
6.877522659149999
],
[
2.1597370907149998,
2.15218575,
1.1314576591500003
],
[
2.1597370907149998,
2.15218575,
4.61460734085
],
[
0.725634680455,
0.71739525,
... | [
[
2.865935,
0,
1.7548790621571847e-16
],
[
-1.7571115932720305e-16,
2.869581,
1.7571115932720305e-16
],
[
0,
0,
11.49213
]
] | [
25,
25,
25,
25,
27,
27,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.328945 | 0 | 0.053595 | 139 | 139 | [
"Co",
"Mn",
"N"
] |
mp-1188772 | mp-1188772 | Tb5Tl3 | # generated using pymatgen
data_Tb5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22921600
_cell_length_b 9.18106740
_cell_length_c 9.18106740
_cell_angle_alpha 83.39144602
_cell_angle_beta 70.16927190
_cell_angle_gamma 70.16927190
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Tl3
_chemical_formula_sum 'Tb10 Tl6'
_cell_volume 464.64479345
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.71711400 0.86571100 0.70006200 1
Tb Tb1 1 0.28288600 0.13428900 0.29993800 1
Tb Tb2 1 0.78288600 0.29993800 0.13428900 1
Tb Tb3 1 0.21711400 0.70006200 0.86571100 1
Tb Tb4 1 0.58282500 0.70006200 0.13428900 1
Tb Tb5 1 0.41717500 0.29993800 0.86571100 1
Tb Tb6 1 0.08282500 0.13428900 0.70006200 1
Tb Tb7 1 0.91717500 0.86571100 0.29993800 1
Tb Tb8 1 0.75000000 0.50000000 0.50000000 1
Tb Tb9 1 0.25000000 0.50000000 0.50000000 1
Tl Tl10 1 0.16137500 0.50000000 0.17725000 1
Tl Tl11 1 0.83862500 0.50000000 0.82275000 1
Tl Tl12 1 0.33862500 0.82275000 0.50000000 1
Tl Tl13 1 0.66137500 0.17725000 0.50000000 1
Tl Tl14 1 0.25000000 0.00000000 0.00000000 1
Tl Tl15 1 0.75000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tb5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.21402600
_cell_length_b 12.21402600
_cell_length_c 6.22921600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Tl3
_chemical_formula_sum 'Tb20 Tl12'
_cell_volume 929.28958744
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.58282450 0.28288650 0.00000000 1.0
Tb Tb1 1 0.41717550 0.71711350 0.00000000 1.0
Tb Tb2 1 0.58282450 0.71711350 0.50000000 1.0
Tb Tb3 1 0.41717550 0.28288650 0.50000000 1.0
Tb Tb4 1 0.78288650 0.91717550 0.50000000 1.0
Tb Tb5 1 0.21711350 0.08282450 0.50000000 1.0
Tb Tb6 1 0.21711350 0.91717550 0.00000000 1.0
Tb Tb7 1 0.78288650 0.08282450 0.00000000 1.0
Tb Tb8 1 0.50000000 0.00000000 0.25000000 1.0
Tb Tb9 1 0.50000000 0.00000000 0.75000000 1.0
Tb Tb10 1 0.08282450 0.78288650 0.50000000 1.0
Tb Tb11 1 0.91717550 0.21711350 0.50000000 1.0
Tb Tb12 1 0.08282450 0.21711350 0.00000000 1.0
Tb Tb13 1 0.91717550 0.78288650 0.00000000 1.0
Tb Tb14 1 0.28288650 0.41717550 0.00000000 1.0
Tb Tb15 1 0.71711350 0.58282450 0.00000000 1.0
Tb Tb16 1 0.71711350 0.41717550 0.50000000 1.0
Tb Tb17 1 0.28288650 0.58282450 0.50000000 1.0
Tb Tb18 1 0.00000000 0.50000000 0.75000000 1.0
Tb Tb19 1 0.00000000 0.50000000 0.25000000 1.0
Tl Tl20 1 0.66137500 0.83862500 0.00000000 1.0
Tl Tl21 1 0.33862500 0.16137500 0.00000000 1.0
Tl Tl22 1 0.66137500 0.16137500 0.50000000 1.0
Tl Tl23 1 0.33862500 0.83862500 0.50000000 1.0
Tl Tl24 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl25 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl26 1 0.16137500 0.33862500 0.50000000 1.0
Tl Tl27 1 0.83862500 0.66137500 0.50000000 1.0
Tl Tl28 1 0.16137500 0.66137500 0.00000000 1.0
Tl Tl29 1 0.83862500 0.33862500 0.00000000 1.0
Tl Tl30 1 0.50000000 0.50000000 0.25000000 1.0
Tl Tl31 1 0.50000000 0.50000000 0.75000000 1.0
| [
[
3.808696499777224,
1.1598031454580664,
7.800839351765359
],
[
4.9810290791781355,
7.476817467235947,
4.55004999818846
],
[
2.5364569704108835,
6.046169899363796,
2.1476339930670862
],
[
6.2532686085444755,
2.590450713330218,
10.203255356886734
],
[
... | [
[
5.859817052191886,
0,
2.1132146340344136
],
[
2.929908526763473,
8.636620612694013,
1.0566073161446112
],
[
0,
0,
9.181067399774795
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.309389 | 0 | 0 | 140 | 140 | [
"Tb",
"Tl"
] |
mp-1220451 | mp-1220451 | Nb4Cr(CS2)2 | # generated using pymatgen
data_Nb4Cr(CS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34090000
_cell_length_b 5.78117200
_cell_length_c 8.75351382
_cell_angle_alpha 77.73024151
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4Cr(CS2)2
_chemical_formula_sum 'Nb4 Cr1 C2 S4'
_cell_volume 165.20627046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.62892100 0.63337800 1
Nb Nb1 1 0.00000000 0.11840700 0.63287000 1
Nb Nb2 1 0.50000000 0.37107900 0.36662200 1
Nb Nb3 1 0.00000000 0.88159300 0.36713000 1
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1
C C5 1 0.00000000 0.50000000 0.50000000 1
C C6 1 0.50000000 0.00000000 0.50000000 1
S S7 1 0.50000000 0.77285100 0.16349400 1
S S8 1 0.00000000 0.27516700 0.16892300 1
S S9 1 0.50000000 0.22714900 0.83650600 1
S S10 1 0.00000000 0.72483300 0.83107700 1
| # generated using pymatgen
data_Nb4Cr(CS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78117200
_cell_length_b 3.34090000
_cell_length_c 8.75351382
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.26975849
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4Cr(CS2)2
_chemical_formula_sum 'Nb4 Cr1 C2 S4'
_cell_volume 165.20627038
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.62892100 0.50000000 0.36662200 1.0
Nb Nb1 1 0.11840700 0.00000000 0.36713000 1.0
Nb Nb2 1 0.37107900 0.50000000 0.63337800 1.0
Nb Nb3 1 0.88159300 0.00000000 0.63287000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
C C5 1 0.50000000 0.00000000 0.50000000 1.0
C C6 1 0.00000000 0.50000000 0.50000000 1.0
S S7 1 0.77285100 0.50000000 0.83650600 1.0
S S8 1 0.27516700 0.00000000 0.83107700 1.0
S S9 1 0.22714900 0.50000000 0.16349400 1.0
S S10 1 0.72483300 0.00000000 0.16892300 1.0
| [
[
1.6704499999999998,
2.096268972281311,
5.088381431124851
],
[
3.3408999999999995,
4.980222680562353,
4.456725419829678
],
[
1.6704499999999998,
3.5528487958524577,
2.4365485963158586
],
[
3.3409,
0.6688950875714152,
3.068204607611032
],
[
0,
... | [
[
3.3409,
0,
2.0457112456356962e-16
],
[
-3.459086996375729e-16,
5.649117768133768,
-1.2285837925592906
],
[
0,
0,
8.75351382
]
] | [
41,
41,
41,
41,
24,
6,
6,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.992855 | 0 | 0.031994 | 10 | 10 | [
"C",
"Cr",
"Nb",
"S"
] |
mp-672645 | mp-672645 | TiSiRh | # generated using pymatgen
data_TiSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83265300
_cell_length_b 6.27602600
_cell_length_c 7.27958500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiRh
_chemical_formula_sum 'Ti4 Si4 Rh4'
_cell_volume 175.10189917
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.02450300 0.18248400 1
Ti Ti1 1 0.75000000 0.52450300 0.31751600 1
Ti Ti2 1 0.25000000 0.47549700 0.68248400 1
Ti Ti3 1 0.25000000 0.97549700 0.81751600 1
Si Si4 1 0.25000000 0.23156700 0.37829100 1
Si Si5 1 0.75000000 0.76843300 0.62170900 1
Si Si6 1 0.25000000 0.73156700 0.12170900 1
Si Si7 1 0.75000000 0.26843300 0.87829100 1
Rh Rh8 1 0.75000000 0.15308600 0.56366200 1
Rh Rh9 1 0.25000000 0.34691400 0.06366200 1
Rh Rh10 1 0.75000000 0.65308600 0.93633800 1
Rh Rh11 1 0.25000000 0.84691400 0.43633800 1
| # generated using pymatgen
data_TiSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83265300
_cell_length_b 6.27602600
_cell_length_c 7.27958500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiRh
_chemical_formula_sum 'Ti4 Si4 Rh4'
_cell_volume 175.10189917
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.02450300 0.81751600 1.0
Ti Ti1 1 0.75000000 0.52450300 0.68248400 1.0
Ti Ti2 1 0.25000000 0.47549700 0.31751600 1.0
Ti Ti3 1 0.25000000 0.97549700 0.18248400 1.0
Si Si4 1 0.25000000 0.23156700 0.62170900 1.0
Si Si5 1 0.75000000 0.76843300 0.37829100 1.0
Si Si6 1 0.25000000 0.73156700 0.87829100 1.0
Si Si7 1 0.75000000 0.26843300 0.12170900 1.0
Rh Rh8 1 0.75000000 0.15308600 0.43633800 1.0
Rh Rh9 1 0.25000000 0.34691400 0.93633800 1.0
Rh Rh10 1 0.75000000 0.65308600 0.06366200 1.0
Rh Rh11 1 0.25000000 0.84691400 0.56366200 1.0
| [
[
2.87448975,
0.153781465078,
1.3284077891400001
],
[
2.87448975,
3.2917944650780004,
2.3113847108600005
],
[
0.9581632499999998,
2.984231534922,
4.96820028914
],
[
0.9581632499999997,
6.122244534921999,
5.951177210860001
],
[
0.9581632499999999,
... | [
[
3.832653,
0,
2.3468231143462503e-16
],
[
-3.8429575761327833e-16,
6.276026,
3.8429575761327833e-16
],
[
0,
0,
7.279585
]
] | [
22,
22,
22,
22,
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.946607 | 0 | 0 | 62 | 62 | [
"Ti",
"Si",
"Rh"
] |
mp-6604 | mp-6604 | Na2LiAlF6 | # generated using pymatgen
data_Na2LiAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44491000
_cell_length_b 5.33241300
_cell_length_c 9.26143162
_cell_angle_alpha 54.95790727
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiAlF6
_chemical_formula_sum 'Na4 Li2 Al2 F12'
_cell_volume 220.15753149
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.95612000 0.76005000 0.24969000 1
Na Na1 1 0.04388000 0.23995000 0.75031000 1
Na Na2 1 0.54388000 0.76005000 0.74969000 1
Na Na3 1 0.45612000 0.23995000 0.25031000 1
Li Li4 1 0.00000000 0.00000000 0.50000000 1
Li Li5 1 0.50000000 0.00000000 0.00000000 1
Al Al6 1 0.00000000 0.50000000 0.00000000 1
Al Al7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.02311300 0.34520500 0.23446600 1
F F9 1 0.47688700 0.34520500 0.73446600 1
F F10 1 0.97688700 0.65479500 0.76553400 1
F F11 1 0.52311300 0.65479500 0.26553400 1
F F12 1 0.19300900 0.18462400 0.03900200 1
F F13 1 0.22489200 0.73255000 0.45629000 1
F F14 1 0.80699100 0.81537600 0.96099800 1
F F15 1 0.30699100 0.18462400 0.53900200 1
F F16 1 0.69300900 0.81537600 0.46099800 1
F F17 1 0.77510800 0.26745000 0.54371000 1
F F18 1 0.27510800 0.73255000 0.95629000 1
F F19 1 0.72489200 0.26745000 0.04371000 1
| # generated using pymatgen
data_Na2LiAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33241300
_cell_length_b 5.44491000
_cell_length_c 9.26143162
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.04209273
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiAlF6
_chemical_formula_sum 'Na4 Li2 Al2 F12'
_cell_volume 220.15753146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.23995000 0.04388000 0.24969000 1.0
Na Na1 1 0.76005000 0.95612000 0.75031000 1.0
Na Na2 1 0.23995000 0.45612000 0.74969000 1.0
Na Na3 1 0.76005000 0.54388000 0.25031000 1.0
Li Li4 1 0.00000000 0.00000000 0.50000000 1.0
Li Li5 1 0.00000000 0.50000000 0.00000000 1.0
Al Al6 1 0.50000000 0.00000000 0.00000000 1.0
Al Al7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.65479500 0.97688700 0.23446600 1.0
F F9 1 0.65479500 0.52311300 0.73446600 1.0
F F10 1 0.34520500 0.02311300 0.76553400 1.0
F F11 1 0.34520500 0.47688700 0.26553400 1.0
F F12 1 0.81537600 0.80699100 0.03900200 1.0
F F13 1 0.26745000 0.77510800 0.45629000 1.0
F F14 1 0.18462400 0.19300900 0.96099800 1.0
F F15 1 0.81537600 0.69300900 0.53900200 1.0
F F16 1 0.18462400 0.30699100 0.46099800 1.0
F F17 1 0.73255000 0.22489200 0.54371000 1.0
F F18 1 0.26745000 0.72489200 0.95629000 1.0
F F19 1 0.73255000 0.27510800 0.04371000 1.0
| [
[
0.05193760499381497,
5.2059873492,
5.689424006586174
],
[
5.280465371784012,
0.23892265080000005,
1.9035452887881135
],
[
2.7181390933827303,
2.9613776508000003,
1.9032784023737974
],
[
2.6142638833950973,
2.4835323492000003,
5.689690893000491
],
[
... | [
[
5.332402976777828,
0,
0.010339043474767363
],
[
-3.334045801572708e-16,
5.44491,
3.334045801572708e-16
],
[
0,
0,
7.582630251899521
]
] | [
11,
11,
11,
11,
3,
3,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.425725 | 7.2099 | 0.016504 | 14 | 14 | [
"Al",
"F",
"Li",
"Na"
] |
mp-570290 | mp-570290 | MnTlCl3 | # generated using pymatgen
data_MnTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06927300
_cell_length_b 5.06927300
_cell_length_c 5.06927300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTlCl3
_chemical_formula_sum 'Mn1 Tl1 Cl3'
_cell_volume 130.26778865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Cl Cl2 1 0.00000000 0.50000000 0.50000000 1
Cl Cl3 1 0.50000000 0.50000000 0.00000000 1
Cl Cl4 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_MnTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06927300
_cell_length_b 5.06927300
_cell_length_c 5.06927300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTlCl3
_chemical_formula_sum 'Mn1 Tl1 Cl3'
_cell_volume 130.26778865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl2 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl3 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl4 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
2.5346365,
2.5346365,
2.5346365000000004
],
[
0,
0,
0
],
[
-1.552017238363525e-16,
2.5346365,
2.5346365
],
[
2.5346365,
2.5346365,
3.10403447672705e-16
],
[
2.5346365,
0,
2.5346365
]
] | [
[
5.069273,
0,
3.10403447672705e-16
],
[
-3.10403447672705e-16,
5.069273,
3.10403447672705e-16
],
[
0,
0,
5.069273
]
] | [
25,
81,
17,
17,
17
] | [
1,
1,
1
] | -1.412585 | 1.4 | 0.029323 | 221 | 221 | [
"Mn",
"Tl",
"Cl"
] |
mp-1213197 | mp-1213197 | Dy2NiRuO6 | # generated using pymatgen
data_Dy2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75981800
_cell_length_b 5.29566900
_cell_length_c 9.24175941
_cell_angle_alpha 55.02535340
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2NiRuO6
_chemical_formula_sum 'Dy4 Ni2 Ru2 O12'
_cell_volume 230.98472973
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.42185600 0.22501500 0.74774000 1
Dy Dy1 1 0.57814400 0.77498500 0.25226000 1
Dy Dy2 1 0.92185600 0.77498500 0.75226000 1
Dy Dy3 1 0.07814400 0.22501500 0.24774000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1
Ru Ru7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.04483400 0.37005000 0.75419900 1
O O9 1 0.95516600 0.62995000 0.24580100 1
O O10 1 0.54483400 0.62995000 0.74580100 1
O O11 1 0.45516600 0.37005000 0.25419900 1
O O12 1 0.69674900 0.88206200 0.93546700 1
O O13 1 0.30325100 0.11793800 0.06453300 1
O O14 1 0.19674900 0.11793800 0.56453300 1
O O15 1 0.80325100 0.88206200 0.43546700 1
O O16 1 0.18965700 0.74308100 0.94359900 1
O O17 1 0.81034300 0.25691900 0.05640100 1
O O18 1 0.68965700 0.25691900 0.55640100 1
O O19 1 0.31034300 0.74308100 0.44359900 1
| # generated using pymatgen
data_Dy2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29566900
_cell_length_b 5.75981800
_cell_length_c 9.24175941
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.97464660
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2NiRuO6
_chemical_formula_sum 'Dy4 Ni2 Ru2 O12'
_cell_volume 230.98472981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.77498500 0.57814400 0.74774000 1.0
Dy Dy1 1 0.22501500 0.42185600 0.25226000 1.0
Dy Dy2 1 0.22501500 0.07814400 0.75226000 1.0
Dy Dy3 1 0.77498500 0.92185600 0.24774000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.62995000 0.95516600 0.75419900 1.0
O O9 1 0.37005000 0.04483400 0.24580100 1.0
O O10 1 0.37005000 0.45516600 0.74580100 1.0
O O11 1 0.62995000 0.54483400 0.25419900 1.0
O O12 1 0.11793800 0.30325100 0.93546700 1.0
O O13 1 0.88206200 0.69674900 0.06453300 1.0
O O14 1 0.88206200 0.80325100 0.56453300 1.0
O O15 1 0.11793800 0.19674900 0.43546700 1.0
O O16 1 0.25691900 0.81034300 0.94359900 1.0
O O17 1 0.74308100 0.18965700 0.05640100 1.0
O O18 1 0.74308100 0.31034300 0.55640100 1.0
O O19 1 0.25691900 0.68965700 0.44359900 1.0
| [
[
5.151388346692416,
2.429813782208,
1.909053277647309
],
[
0.1442804976645039,
3.330004217792,
5.662414020394792
],
[
2.792114919842965,
5.309722782208,
1.8753964444113176
],
[
2.503553924513956,
0.450095217792,
5.696070853630782
],
[
-3.201187903... | [
[
5.29566884435692,
0,
-0.0012839269624237229
],
[
-3.526871338685655e-16,
5.759818,
3.526871338685655e-16
],
[
0,
0,
7.572751225004524
]
] | [
66,
66,
66,
66,
28,
28,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.653036 | 0 | 0.032722 | 14 | 14 | [
"Dy",
"Ni",
"O",
"Ru"
] |
mp-1215445 | mp-1215445 | ZnGaAsSe | # generated using pymatgen
data_ZnGaAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04173437
_cell_length_b 7.04173437
_cell_length_c 7.04173488
_cell_angle_alpha 33.48949652
_cell_angle_beta 33.48949652
_cell_angle_gamma 33.48950506
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGaAsSe
_chemical_formula_sum 'Zn1 Ga1 As1 Se1'
_cell_volume 94.68298356
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00187300 0.00187300 0.00187300 1
Ga Ga1 1 0.49839800 0.49839800 0.49839800 1
As As2 1 0.12545600 0.12545600 0.12545600 1
Se Se3 1 0.62427400 0.62427400 0.62427400 1
| # generated using pymatgen
data_ZnGaAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05756757
_cell_length_b 4.05756757
_cell_length_c 19.92191426
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGaAsSe
_chemical_formula_sum 'Zn3 Ga3 As3 Se3'
_cell_volume 284.04897073
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00187300 1.0
Zn Zn1 1 0.66666667 0.33333333 0.33520633 1.0
Zn Zn2 1 0.33333333 0.66666667 0.66853967 1.0
Ga Ga3 1 0.33333333 0.66666667 0.16506467 1.0
Ga Ga4 1 0.00000000 0.00000000 0.49839800 1.0
Ga Ga5 1 0.66666667 0.33333333 0.83173133 1.0
As As6 1 0.00000000 0.00000000 0.12545600 1.0
As As7 1 0.66666667 0.33333333 0.45878933 1.0
As As8 1 0.33333333 0.66666667 0.79212267 1.0
Se Se9 1 0.33333333 0.66666667 0.29094067 1.0
Se Se10 1 0.00000000 0.00000000 0.62427400 1.0
Se Se11 1 0.66666667 0.33333333 0.95760733 1.0
| [
[
0.010586974386122034,
0.006481584921446984,
7.00654652075372
],
[
2.8171526215133205,
1.7247244856803698,
4.7199845108663565
],
[
0.709129449324787,
0.43414507095838367,
4.684772361259333
],
[
3.5286560853827798,
2.1603229819815235,
2.355131383004794
]... | [
[
3.8855171169412364,
0,
1.169020033219511
],
[
1.7668984656119056,
3.4605365304041555,
1.169020033219511
],
[
0,
0,
7.04173488
]
] | [
30,
31,
33,
34
] | [
1,
1,
1
] | -0.627441 | 0.8683 | 0.024584 | 160 | 160 | [
"As",
"Ga",
"Se",
"Zn"
] |
mp-1111637 | mp-1111637 | K2NaMoBr6 | # generated using pymatgen
data_K2NaMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76920282
_cell_length_b 7.76920282
_cell_length_c 7.76920282
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaMoBr6
_chemical_formula_sum 'K2 Na1 Mo1 Br6'
_cell_volume 331.59989162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76278300 0.23721700 0.23721700 1
Br Br5 1 0.23721700 0.23721700 0.76278300 1
Br Br6 1 0.23721700 0.76278300 0.76278300 1
Br Br7 1 0.23721700 0.76278300 0.23721700 1
Br Br8 1 0.76278300 0.23721700 0.76278300 1
Br Br9 1 0.76278300 0.76278300 0.23721700 1
| # generated using pymatgen
data_K2NaMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98731200
_cell_length_b 10.98731200
_cell_length_c 10.98731200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaMoBr6
_chemical_formula_sum 'K8 Na4 Mo4 Br24'
_cell_volume 1326.39956534
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23721700 0.00000000 1.0
Br Br17 1 0.73721700 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76278300 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73721700 1.0
Br Br20 1 0.00000000 0.50000000 0.26278300 1.0
Br Br21 1 0.76278300 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73721700 0.50000000 1.0
Br Br23 1 0.73721700 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26278300 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23721700 1.0
Br Br26 1 0.00000000 0.00000000 0.76278300 1.0
Br Br27 1 0.76278300 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23721700 0.50000000 1.0
Br Br29 1 0.23721700 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76278300 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23721700 1.0
Br Br32 1 0.50000000 0.50000000 0.76278300 1.0
Br Br33 1 0.26278300 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73721700 0.00000000 1.0
Br Br35 1 0.23721700 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26278300 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73721700 1.0
Br Br38 1 0.50000000 0.00000000 0.26278300 1.0
Br Br39 1 0.26278300 0.50000000 0.00000000 1.0
| [
[
2.2427756697578975,
1.5858818847660119,
3.8846014099999984
],
[
6.7283270092737,
4.757645654298035,
11.65380423
],
[
4.4855513395157995,
3.1717637695320238,
7.769202819999999
],
[
0,
0,
0
],
[
3.3068247018638184,
4.838734966829891,
5.7275... | [
[
6.728327009273701,
0,
3.8846014099999997
],
[
2.2427756697579,
6.3435275390640475,
3.884601410000001
],
[
0,
0,
7.76920282
]
] | [
19,
19,
11,
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.518979 | 1.5008 | 0.052744 | 225 | 225 | [
"Br",
"K",
"Mo",
"Na"
] |
mp-768479 | mp-768479 | YScO3 | # generated using pymatgen
data_YScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59058987
_cell_length_b 3.59058987
_cell_length_c 12.44423900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999753
_symmetry_Int_Tables_number 1
_chemical_formula_structural YScO3
_chemical_formula_sum 'Y2 Sc2 O6'
_cell_volume 138.94105352
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.00000000 0.00000000 0.50000000 1
Sc Sc2 1 0.33333300 0.66666700 0.25000000 1
Sc Sc3 1 0.66666700 0.33333300 0.75000000 1
O O4 1 0.33333300 0.66666700 0.08309300 1
O O5 1 0.33333300 0.66666700 0.41690700 1
O O6 1 0.00000000 0.00000000 0.25000000 1
O O7 1 0.00000000 0.00000000 0.75000000 1
O O8 1 0.66666700 0.33333300 0.91690700 1
O O9 1 0.66666700 0.33333300 0.58309300 1
| # generated using pymatgen
data_YScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59058987
_cell_length_b 3.59058987
_cell_length_c 12.44423900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YScO3
_chemical_formula_sum 'Y2 Sc2 O6'
_cell_volume 138.94105036
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.33333333 0.66666667 0.25000000 1.0
Sc Sc3 1 0.66666667 0.33333333 0.75000000 1.0
O O4 1 0.33333333 0.66666667 0.08309300 1.0
O O5 1 0.33333333 0.66666667 0.41690700 1.0
O O6 1 0.00000000 0.00000000 0.25000000 1.0
O O7 1 0.00000000 0.00000000 0.75000000 1.0
O O8 1 0.66666667 0.33333333 0.91690700 1.0
O O9 1 0.66666667 0.33333333 0.58309300 1.0
| [
[
0,
0,
0
],
[
0,
0,
6.2221195
],
[
1.795295002025607,
1.0365140010979372,
9.33317925
],
[
9.033296331672597e-16,
2.073028002195875,
3.1110597500000003
],
[
1.795295002025607,
1.0365140010979372,
11.410209848773
],
[
1.7952950020256... | [
[
3.5905900040512138,
0,
1.0171313666729085e-15
],
[
-1.7952950020256062,
3.109542003293812,
2.1986021956732056e-16
],
[
0,
0,
12.444239
]
] | [
39,
39,
21,
21,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.93895 | 3.3267 | 0.030876 | 194 | 194 | [
"Y",
"Sc",
"O"
] |
mp-4434 | mp-4434 | TbAlO3 | # generated using pymatgen
data_TbAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23635300
_cell_length_b 5.37614200
_cell_length_c 7.46483400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlO3
_chemical_formula_sum 'Tb4 Al4 O12'
_cell_volume 210.14535834
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.01235700 0.05147900 0.25000000 1
Tb Tb1 1 0.51235700 0.44852100 0.75000000 1
Tb Tb2 1 0.48764300 0.55147900 0.25000000 1
Tb Tb3 1 0.98764300 0.94852100 0.75000000 1
Al Al4 1 0.50000000 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.50000000 0.00000000 1
Al Al6 1 0.00000000 0.50000000 0.50000000 1
Al Al7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.29166200 0.29198700 0.45578600 1
O O9 1 0.79166200 0.20801300 0.54421400 1
O O10 1 0.20833800 0.79198700 0.04421400 1
O O11 1 0.70833800 0.70801300 0.95578600 1
O O12 1 0.70833800 0.70801300 0.54421400 1
O O13 1 0.20833800 0.79198700 0.45578600 1
O O14 1 0.79166200 0.20801300 0.95578600 1
O O15 1 0.29166200 0.29198700 0.04421400 1
O O16 1 0.91650700 0.47888200 0.25000000 1
O O17 1 0.41650700 0.02111800 0.75000000 1
O O18 1 0.58349300 0.97888200 0.25000000 1
O O19 1 0.08349300 0.52111800 0.75000000 1
| # generated using pymatgen
data_TbAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23635300
_cell_length_b 5.37614200
_cell_length_c 7.46483400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlO3
_chemical_formula_sum 'Tb4 Al4 O12'
_cell_volume 210.14535834
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.01235700 0.05147900 0.25000000 1.0
Tb Tb1 1 0.51235700 0.44852100 0.75000000 1.0
Tb Tb2 1 0.48764300 0.55147900 0.25000000 1.0
Tb Tb3 1 0.98764300 0.94852100 0.75000000 1.0
Al Al4 1 0.50000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.00000000 1.0
Al Al6 1 0.00000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.29166200 0.29198700 0.45578600 1.0
O O9 1 0.79166200 0.20801300 0.54421400 1.0
O O10 1 0.20833800 0.79198700 0.04421400 1.0
O O11 1 0.70833800 0.70801300 0.95578600 1.0
O O12 1 0.70833800 0.70801300 0.54421400 1.0
O O13 1 0.20833800 0.79198700 0.45578600 1.0
O O14 1 0.79166200 0.20801300 0.95578600 1.0
O O15 1 0.29166200 0.29198700 0.04421400 1.0
O O16 1 0.91650700 0.47888200 0.25000000 1.0
O O17 1 0.41650700 0.02111800 0.75000000 1.0
O O18 1 0.58349300 0.97888200 0.25000000 1.0
O O19 1 0.08349300 0.52111800 0.75000000 1.0
| [
[
0.06470561402099999,
0.276758414018,
1.8662085
],
[
2.682882114021,
2.411312585982,
5.5986255
],
[
2.5534708859790003,
2.9648294140180003,
1.8662085000000004
],
[
5.171647385979001,
5.099383585981999,
5.598625500000001
],
[
2.6181765,
0,
... | [
[
5.236353,
0,
3.2063414703278203e-16
],
[
-3.2919375460308246e-16,
5.376142,
3.2919375460308246e-16
],
[
0,
0,
7.464834
]
] | [
65,
65,
65,
65,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.740404 | 5.6054 | 0.009001 | 62 | 62 | [
"Al",
"O",
"Tb"
] |
mp-553913 | mp-553913 | Fe2PO5 | # generated using pymatgen
data_Fe2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44016961
_cell_length_b 5.44012906
_cell_length_c 7.37623085
_cell_angle_alpha 68.15257018
_cell_angle_beta 111.84847131
_cell_angle_gamma 89.83824978
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2PO5
_chemical_formula_sum 'Fe4 P2 O10'
_cell_volume 185.52092451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50027000 0.99991600 0.50007100 1
Fe Fe1 1 0.99977900 0.00005900 0.49991500 1
Fe Fe2 1 0.49982600 0.00004600 0.99989300 1
Fe Fe3 1 0.50011000 0.49979500 0.00013300 1
P P4 1 0.87716500 0.37719500 0.75000200 1
P P5 1 0.12274900 0.62280800 0.24999000 1
O O6 1 0.64202700 0.14203600 0.24998600 1
O O7 1 0.35812800 0.85809200 0.74997900 1
O O8 1 0.82343700 0.19211000 0.62776200 1
O O9 1 0.69213100 0.32334900 0.87226100 1
O O10 1 0.18026300 0.31133000 0.89712800 1
O O11 1 0.17672500 0.80780300 0.37230600 1
O O12 1 0.81129700 0.68030200 0.60289600 1
O O13 1 0.81959700 0.68879000 0.10286200 1
O O14 1 0.30776600 0.67669100 0.12768500 1
O O15 1 0.18873200 0.31967700 0.39713300 1
| # generated using pymatgen
data_Fe2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68266560
_cell_length_b 7.70438501
_cell_length_c 7.32794212
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.19131615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2PO5
_chemical_formula_sum 'Fe8 P4 O20'
_cell_volume 371.04184883
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25000000 0.75000000 0.50000000 1.0
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.25000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1.0
P P8 1 0.50000000 0.62716300 0.25000000 1.0
P P9 1 0.50000000 0.37283700 0.75000000 1.0
P P10 1 0.00000000 0.12716300 0.25000000 1.0
P P11 1 0.00000000 0.87283700 0.75000000 1.0
O O12 1 0.50000000 0.89201450 0.75000000 1.0
O O13 1 0.50000000 0.10798550 0.25000000 1.0
O O14 1 0.18791850 0.00775650 0.37224000 1.0
O O15 1 0.81208150 0.00775650 0.12776000 1.0
O O16 1 0.53735550 0.74577950 0.10287400 1.0
O O17 1 0.81208150 0.99224350 0.62776000 1.0
O O18 1 0.46264450 0.74577950 0.39712600 1.0
O O19 1 0.46264450 0.25422050 0.89712600 1.0
O O20 1 0.18791850 0.99224350 0.87224000 1.0
O O21 1 0.53735550 0.25422050 0.60287400 1.0
O O22 1 0.00000000 0.39201450 0.75000000 1.0
O O23 1 0.00000000 0.60798550 0.25000000 1.0
O O24 1 0.68791850 0.50775650 0.37224000 1.0
O O25 1 0.31208150 0.50775650 0.12776000 1.0
O O26 1 0.03735550 0.24577950 0.10287400 1.0
O O27 1 0.31208150 0.49224350 0.62776000 1.0
O O28 1 0.96264450 0.24577950 0.39712600 1.0
O O29 1 0.96264450 0.75422050 0.89712600 1.0
O O30 1 0.68791850 0.49224350 0.87224000 1.0
O O31 1 0.03735550 0.75422050 0.60287400 1.0
| [
[
1.7335907533434458,
4.999075595412121,
0.6808007477583822
],
[
2.13233679929036,
2.5007153143345895,
1.673713226012659
],
[
4.663870903369888,
2.5003703094625362,
4.343010063763844
],
[
2.132194078826606,
2.5001503063557187,
-1.9883440283360136
],
[
... | [
[
5.063312494160066,
0,
-1.9894398146058796
],
[
-0.7981585042165026,
5.000070609463403,
-1.9893924419517373
],
[
0,
0,
7.327942122617631
]
] | [
26,
26,
26,
26,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.176044 | 1.2325 | 0.00702 | 15 | 15 | [
"Fe",
"O",
"P"
] |
mp-1189174 | mp-1189174 | Ho3Co11B4 | # generated using pymatgen
data_Ho3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03443559
_cell_length_b 5.03694517
_cell_length_c 9.77995800
_cell_angle_alpha 89.99988619
_cell_angle_beta 90.00022935
_cell_angle_gamma 119.98351943
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Co11B4
_chemical_formula_sum 'Ho3 Co11 B4'
_cell_volume 214.81160157
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.99998200 0.00000000 0.99997500 1
Ho Ho1 1 0.99999600 0.00000000 0.34177600 1
Ho Ho2 1 0.00000400 0.00000000 0.65827400 1
Co Co3 1 0.33329300 0.66664200 0.99989400 1
Co Co4 1 0.66665200 0.33335800 0.99989400 1
Co Co5 1 0.50000000 0.00000000 0.50001700 1
Co Co6 1 0.50000000 0.49999900 0.50004600 1
Co Co7 1 0.00000100 0.50000100 0.50004600 1
Co Co8 1 0.49999800 0.00000000 0.20248700 1
Co Co9 1 0.49999100 0.50000600 0.20247800 1
Co Co10 1 0.99998500 0.49999400 0.20247800 1
Co Co11 1 0.50000200 0.00000000 0.79753100 1
Co Co12 1 0.50000500 0.49999700 0.79754800 1
Co Co13 1 0.00000800 0.50000300 0.79754800 1
B B14 1 0.33328900 0.66661000 0.34970600 1
B B15 1 0.66667900 0.33339000 0.34970600 1
B B16 1 0.66671600 0.33341600 0.65029800 1
B B17 1 0.33329900 0.66658400 0.65029800 1
| # generated using pymatgen
data_Ho3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03569038
_cell_length_b 5.03569038
_cell_length_c 9.77995800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Co11B4
_chemical_formula_sum 'Ho3 Co11 B4'
_cell_volume 214.77595591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.34177600 1.0
Ho Ho2 1 0.00000000 0.00000000 0.65822400 1.0
Co Co3 1 0.33333333 0.66666667 0.00000000 1.0
Co Co4 1 0.66666667 0.33333333 0.00000000 1.0
Co Co5 1 0.50000000 0.00000000 0.50000000 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Co Co7 1 0.00000000 0.50000000 0.50000000 1.0
Co Co8 1 0.50000000 0.00000000 0.20248700 1.0
Co Co9 1 0.50000000 0.50000000 0.20248700 1.0
Co Co10 1 0.00000000 0.50000000 0.20248700 1.0
Co Co11 1 0.50000000 0.00000000 0.79751300 1.0
Co Co12 1 0.50000000 0.50000000 0.79751300 1.0
Co Co13 1 0.00000000 0.50000000 0.79751300 1.0
B B14 1 0.33333333 0.66666667 0.34970600 1.0
B B15 1 0.66666667 0.33333333 0.34970600 1.0
B B16 1 0.66666667 0.33333333 0.65029400 1.0
B B17 1 0.33333333 0.66666667 0.65029400 1.0
| [
[
5.034344970119048,
0,
9.77969334900689
],
[
5.034415452217306,
0,
3.3425347730827557
],
[
0.000020137742359838665,
0,
6.437892072411392
],
[
5.034232558383184,
2.908564472137394,
9.778901125512002
],
[
2.5172178069759896,
1.454282236068697,
... | [
[
5.034435589959666,
0,
-0.000020152405854872224
],
[
2.5172178309683026,
4.362846708206091,
-0.000010147223365421873
],
[
0,
0,
9.779958
]
] | [
67,
67,
67,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.377942 | 0 | 0.007567 | 191 | 191 | [
"B",
"Co",
"Ho"
] |
mp-29243 | mp-29243 | Ba3SnO | # generated using pymatgen
data_Ba3SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52567400
_cell_length_b 5.52567400
_cell_length_c 5.52567400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SnO
_chemical_formula_sum 'Ba3 Sn1 O1'
_cell_volume 168.71580847
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.50000000 1
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1
Ba Ba2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ba3SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52567400
_cell_length_b 5.52567400
_cell_length_c 5.52567400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SnO
_chemical_formula_sum 'Ba3 Sn1 O1'
_cell_volume 168.71580847
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.762837,
0,
2.762837
],
[
2.762837,
2.762837,
3.383499488615876e-16
],
[
-1.691749744307938e-16,
2.762837,
2.762837
],
[
0,
0,
0
],
[
2.762837,
2.762837,
2.7628370000000007
]
] | [
[
5.525674,
0,
3.383499488615876e-16
],
[
-3.383499488615876e-16,
5.525674,
3.383499488615876e-16
],
[
0,
0,
5.525674
]
] | [
56,
56,
56,
50,
8
] | [
1,
1,
1
] | -1.531508 | 0 | 0 | 221 | 221 | [
"Ba",
"Sn",
"O"
] |
mp-8591 | mp-8591 | USe2 | # generated using pymatgen
data_USe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69213447
_cell_length_b 7.69213447
_cell_length_c 4.08009200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000407
_symmetry_Int_Tables_number 1
_chemical_formula_structural USe2
_chemical_formula_sum 'U3 Se6'
_cell_volume 209.07124511
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.66666700 0.33333300 0.50000000 1
U U2 1 0.33333300 0.66666700 0.50000000 1
Se Se3 1 0.00000000 0.59410800 0.00000000 1
Se Se4 1 0.40589200 0.40589200 0.00000000 1
Se Se5 1 0.59410800 0.00000000 0.00000000 1
Se Se6 1 0.25920000 0.00000000 0.50000000 1
Se Se7 1 0.74080000 0.74080000 0.50000000 1
Se Se8 1 0.00000000 0.25920000 0.50000000 1
| # generated using pymatgen
data_USe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69213447
_cell_length_b 7.69213447
_cell_length_c 4.08009200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USe2
_chemical_formula_sum 'U3 Se6'
_cell_volume 209.07125350
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.66666667 0.33333333 0.50000000 1.0
U U2 1 0.33333333 0.66666667 0.50000000 1.0
Se Se3 1 0.00000000 0.59410800 0.00000000 1.0
Se Se4 1 0.40589200 0.40589200 0.00000000 1.0
Se Se5 1 0.59410800 0.00000000 0.00000000 1.0
Se Se6 1 0.25920000 0.00000000 0.50000000 1.0
Se Se7 1 0.74080000 0.74080000 0.50000000 1.0
Se Se8 1 0.00000000 0.25920000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.0400460000000007,
2.220527862380311,
3.846067392734978
],
[
2.0400460000000016,
4.44105572476062,
3.154699571088543e-7
],
[
4.080092,
1.1609439499023413e-16,
4.56995862570276
],
[
1.515232672944984e-15,
3.957700101789124,
-... | [
[
4.080092,
0,
2.498335804013361e-16
],
[
2.5504330407013267e-15,
6.661583587140929,
-3.8460667617950643
],
[
0,
0,
7.692134469999999
]
] | [
92,
92,
92,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.419733 | 0 | 0.031973 | 189 | 189 | [
"Se",
"U"
] |
mp-13464 | mp-13464 | Ca(FeSb3)4 | # generated using pymatgen
data_Ca(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94844351
_cell_length_b 7.94844351
_cell_length_c 7.94844351
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(FeSb3)4
_chemical_formula_sum 'Ca1 Fe4 Sb12'
_cell_volume 386.56665140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.00000000 0.00000000 1
Sb Sb5 1 0.33510500 0.17370800 0.83860300 1
Sb Sb6 1 0.16139700 0.33510500 0.49650200 1
Sb Sb7 1 0.66489500 0.82629200 0.16139700 1
Sb Sb8 1 0.33510500 0.49650200 0.16139700 1
Sb Sb9 1 0.66489500 0.50349800 0.83860300 1
Sb Sb10 1 0.50349800 0.83860300 0.66489500 1
Sb Sb11 1 0.83860300 0.66489500 0.50349800 1
Sb Sb12 1 0.83860300 0.33510500 0.17370800 1
Sb Sb13 1 0.17370800 0.83860300 0.33510500 1
Sb Sb14 1 0.49650200 0.16139700 0.33510500 1
Sb Sb15 1 0.82629200 0.16139700 0.66489500 1
Sb Sb16 1 0.16139700 0.66489500 0.82629200 1
| # generated using pymatgen
data_Ca(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17807200
_cell_length_b 9.17807200
_cell_length_c 9.17807200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(FeSb3)4
_chemical_formula_sum 'Ca2 Fe8 Sb24'
_cell_volume 773.13330300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe3 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.25000000 1.0
Sb Sb10 1 0.50000000 0.83510500 0.33860300 1.0
Sb Sb11 1 0.16139700 0.00000000 0.33510500 1.0
Sb Sb12 1 0.00000000 0.66489500 0.16139700 1.0
Sb Sb13 1 0.00000000 0.33510500 0.16139700 1.0
Sb Sb14 1 0.50000000 0.16489500 0.33860300 1.0
Sb Sb15 1 0.16489500 0.33860300 0.50000000 1.0
Sb Sb16 1 0.33860300 0.50000000 0.16489500 1.0
Sb Sb17 1 0.33860300 0.50000000 0.83510500 1.0
Sb Sb18 1 0.83510500 0.33860300 0.50000000 1.0
Sb Sb19 1 0.33510500 0.16139700 0.00000000 1.0
Sb Sb20 1 0.66489500 0.16139700 0.00000000 1.0
Sb Sb21 1 0.16139700 0.00000000 0.66489500 1.0
Sb Sb22 1 0.00000000 0.33510500 0.83860300 1.0
Sb Sb23 1 0.66139700 0.50000000 0.83510500 1.0
Sb Sb24 1 0.50000000 0.16489500 0.66139700 1.0
Sb Sb25 1 0.50000000 0.83510500 0.66139700 1.0
Sb Sb26 1 0.00000000 0.66489500 0.83860300 1.0
Sb Sb27 1 0.66489500 0.83860300 0.00000000 1.0
Sb Sb28 1 0.83860300 0.00000000 0.66489500 1.0
Sb Sb29 1 0.83860300 0.00000000 0.33510500 1.0
Sb Sb30 1 0.33510500 0.83860300 0.00000000 1.0
Sb Sb31 1 0.83510500 0.66139700 0.50000000 1.0
Sb Sb32 1 0.16489500 0.66139700 0.50000000 1.0
Sb Sb33 1 0.66139700 0.50000000 0.16489500 1.0
| [
[
0,
0,
0
],
[
1.8734661022964705,
3.2449384747161685,
1.3247405847063245
],
[
3.746932204592942,
9.42246995021514e-16,
6.623702924412649
],
[
-1.8734661022964711,
3.2449384747161676,
-1.3247405847063254
],
[
7.493864409185885,
6.12575149856644... | [
[
7.493864409185885,
0,
-2.6494811711746977
],
[
-3.7469322045929427,
6.489876949432335,
-2.649481169412651
],
[
0,
0,
7.948443509999999
]
] | [
20,
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.288372 | 0 | 0 | 204 | 204 | [
"Ca",
"Fe",
"Sb"
] |
mp-28930 | mp-28930 | KC8 | # generated using pymatgen
data_KC8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.55664963
_cell_length_b 11.00547637
_cell_length_c 4.98163677
_cell_angle_alpha 83.51668837
_cell_angle_beta 71.12323229
_cell_angle_gamma 25.36007934
_symmetry_Int_Tables_number 1
_chemical_formula_structural KC8
_chemical_formula_sum 'K2 C16'
_cell_volume 230.23559220
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
C C2 1 0.54126500 0.20883600 0.29136700 1
C C3 1 0.95853200 0.29136700 0.20883600 1
C C4 1 0.29136700 0.95853200 0.54126500 1
C C5 1 0.20883600 0.54126500 0.95853200 1
C C6 1 0.70873500 0.04116400 0.95863300 1
C C7 1 0.29146800 0.95863300 0.04116400 1
C C8 1 0.95863300 0.29146800 0.70873500 1
C C9 1 0.04116400 0.70873500 0.29146800 1
C C10 1 0.04049500 0.70776500 0.79210300 1
C C11 1 0.45963700 0.79210300 0.70776500 1
C C12 1 0.79210300 0.45963700 0.04049500 1
C C13 1 0.70776500 0.04049500 0.45963700 1
C C14 1 0.20950500 0.54223500 0.45789700 1
C C15 1 0.79036300 0.45789700 0.54223500 1
C C16 1 0.45789700 0.79036300 0.20950500 1
C C17 1 0.54223500 0.20950500 0.79036300 1
| # generated using pymatgen
data_KC8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97615600
_cell_length_b 8.63161000
_cell_length_c 21.44108000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KC8
_chemical_formula_sum 'K8 C64'
_cell_volume 920.94236861
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.25000000 0.25000000 0.25000000 1.0
K K2 1 0.00000000 0.50000000 0.50000000 1.0
K K3 1 0.25000000 0.75000000 0.75000000 1.0
K K4 1 0.50000000 0.00000000 0.50000000 1.0
K K5 1 0.75000000 0.25000000 0.75000000 1.0
K K6 1 0.50000000 0.50000000 0.00000000 1.0
K K7 1 0.75000000 0.75000000 0.25000000 1.0
C C8 1 0.25010150 0.41631600 0.37505050 1.0
C C9 1 0.25010150 0.08368400 0.12494950 1.0
C C10 1 0.24989850 0.41631600 0.12494950 1.0
C C11 1 0.24989850 0.08368400 0.37505050 1.0
C C12 1 0.99989850 0.33368400 0.37494950 1.0
C C13 1 0.99989850 0.16631600 0.12505050 1.0
C C14 1 0.50010150 0.33368400 0.12505050 1.0
C C15 1 0.50010150 0.16631600 0.37494950 1.0
C C16 1 0.74993400 0.41629900 0.37413000 1.0
C C17 1 0.74993400 0.08370100 0.12587000 1.0
C C18 1 0.75006600 0.41629900 0.12587000 1.0
C C19 1 0.75006600 0.08370100 0.37413000 1.0
C C20 1 0.50006600 0.33370100 0.37587000 1.0
C C21 1 0.50006600 0.16629900 0.12413000 1.0
C C22 1 0.99993400 0.33370100 0.12413000 1.0
C C23 1 0.99993400 0.16629900 0.37587000 1.0
C C24 1 0.25010150 0.91631600 0.87505050 1.0
C C25 1 0.25010150 0.58368400 0.62494950 1.0
C C26 1 0.24989850 0.91631600 0.62494950 1.0
C C27 1 0.24989850 0.58368400 0.87505050 1.0
C C28 1 0.99989850 0.83368400 0.87494950 1.0
C C29 1 0.99989850 0.66631600 0.62505050 1.0
C C30 1 0.50010150 0.83368400 0.62505050 1.0
C C31 1 0.50010150 0.66631600 0.87494950 1.0
C C32 1 0.74993400 0.91629900 0.87413000 1.0
C C33 1 0.74993400 0.58370100 0.62587000 1.0
C C34 1 0.75006600 0.91629900 0.62587000 1.0
C C35 1 0.75006600 0.58370100 0.87413000 1.0
C C36 1 0.50006600 0.83370100 0.87587000 1.0
C C37 1 0.50006600 0.66629900 0.62413000 1.0
C C38 1 0.99993400 0.83370100 0.62413000 1.0
C C39 1 0.99993400 0.66629900 0.87587000 1.0
C C40 1 0.75010150 0.41631600 0.87505050 1.0
C C41 1 0.75010150 0.08368400 0.62494950 1.0
C C42 1 0.74989850 0.41631600 0.62494950 1.0
C C43 1 0.74989850 0.08368400 0.87505050 1.0
C C44 1 0.49989850 0.33368400 0.87494950 1.0
C C45 1 0.49989850 0.16631600 0.62505050 1.0
C C46 1 0.00010150 0.33368400 0.62505050 1.0
C C47 1 0.00010150 0.16631600 0.87494950 1.0
C C48 1 0.24993400 0.41629900 0.87413000 1.0
C C49 1 0.24993400 0.08370100 0.62587000 1.0
C C50 1 0.25006600 0.41629900 0.62587000 1.0
C C51 1 0.25006600 0.08370100 0.87413000 1.0
C C52 1 0.00006600 0.33370100 0.87587000 1.0
C C53 1 0.00006600 0.16629900 0.62413000 1.0
C C54 1 0.49993400 0.33370100 0.62413000 1.0
C C55 1 0.49993400 0.16629900 0.87587000 1.0
C C56 1 0.75010150 0.91631600 0.37505050 1.0
C C57 1 0.75010150 0.58368400 0.12494950 1.0
C C58 1 0.74989850 0.91631600 0.12494950 1.0
C C59 1 0.74989850 0.58368400 0.37505050 1.0
C C60 1 0.49989850 0.83368400 0.37494950 1.0
C C61 1 0.49989850 0.66631600 0.12505050 1.0
C C62 1 0.00010150 0.83368400 0.12505050 1.0
C C63 1 0.00010150 0.66631600 0.37494950 1.0
C C64 1 0.24993400 0.91629900 0.37413000 1.0
C C65 1 0.24993400 0.58370100 0.12587000 1.0
C C66 1 0.25006600 0.91629900 0.12587000 1.0
C C67 1 0.25006600 0.58370100 0.37413000 1.0
C C68 1 0.00006600 0.83370100 0.37587000 1.0
C C69 1 0.00006600 0.66629900 0.12413000 1.0
C C70 1 0.49993400 0.83370100 0.12413000 1.0
C C71 1 0.49993400 0.66629900 0.37587000 1.0
| [
[
0,
0,
0
],
[
4.847321251620144,
2.1579024992624802,
6.627729394357179
],
[
0.6066519495526514,
0.7223276509931259,
2.8910524379860707
],
[
4.241653309569037,
3.593477347531835,
9.23964351088949
],
[
4.240669301641863,
0.7223276509931259,
... | [
[
4.847321250332418,
0,
1.1249912130550481
],
[
2.423660627741661,
4.3158049985249605,
0.562495604693528
],
[
0,
0,
11.005476364438259
]
] | [
19,
19,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.03645 | 0 | 0 | 70 | 70 | [
"C",
"K"
] |
mp-1215498 | mp-1215498 | YbGeAu | # generated using pymatgen
data_YbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47274700
_cell_length_b 4.58077904
_cell_length_c 4.57996221
_cell_angle_alpha 59.91697926
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGeAu
_chemical_formula_sum 'Yb1 Ge1 Au1'
_cell_volume 63.04361193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.99991400 0.99991500 1
Ge Ge1 1 0.50000000 0.66644600 0.66642700 1
Au Au2 1 0.50000000 0.33354000 0.33375800 1
| # generated using pymatgen
data_YbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57729199
_cell_length_b 4.57729199
_cell_length_c 3.47274700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGeAu
_chemical_formula_sum 'Yb1 Ge1 Au1'
_cell_volume 63.01167301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge1 1 0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
3.4727469999999996,
3.9634072313839934,
2.2955485765905075
],
[
1.7363734999999998,
2.6416240753974214,
0.0024984792035420626
],
[
1.7363735,
1.3220685458507604,
2.2944520089282183
]
] | [
[
3.472747,
0,
2.1264442488992867e-16
],
[
-2.427095720047865e-16,
3.963748113721774,
-2.283826868982315
],
[
0,
0,
4.57996221
]
] | [
70,
32,
79
] | [
1,
1,
1
] | -0.791281 | 0 | 0.02974 | 187 | 187 | [
"Au",
"Ge",
"Yb"
] |
mp-1217102 | mp-1217102 | Ti3Nb(AlC)2 | # generated using pymatgen
data_Ti3Nb(AlC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06789028
_cell_length_b 3.06789028
_cell_length_c 13.86128400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Nb(AlC)2
_chemical_formula_sum 'Ti3 Nb1 Al2 C2'
_cell_volume 112.98315916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333300 0.66666700 0.58627500 1
Ti Ti1 1 0.33333300 0.66666700 0.91645900 1
Ti Ti2 1 0.66666700 0.33333300 0.08311000 1
Nb Nb3 1 0.66666700 0.33333300 0.41113200 1
Al Al4 1 0.66666700 0.33333300 0.75152800 1
Al Al5 1 0.33333300 0.66666700 0.24691900 1
C C6 1 0.00000000 0.00000000 0.50486200 1
C C7 1 0.00000000 0.00000000 0.99971600 1
| # generated using pymatgen
data_Ti3Nb(AlC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06789028
_cell_length_b 3.06789028
_cell_length_c 13.86128400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Nb(AlC)2
_chemical_formula_sum 'Ti3 Nb1 Al2 C2'
_cell_volume 112.98316601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.58627500 1.0
Ti Ti1 1 0.33333333 0.66666667 0.91645900 1.0
Ti Ti2 1 0.66666667 0.33333333 0.08311000 1.0
Nb Nb3 1 0.66666667 0.33333333 0.41113200 1.0
Al Al4 1 0.66666667 0.33333333 0.75152800 1.0
Al Al5 1 0.33333333 0.66666667 0.24691900 1.0
C C6 1 0.00000000 0.00000000 0.50486200 1.0
C C7 1 0.00000000 0.00000000 0.99971600 1.0
| [
[
1.5339449997272838,
0.8856236664966131,
5.734759722900001
],
[
1.5339449997272838,
0.8856236664966131,
1.1579855266440002
],
[
5.231289475274897e-16,
1.7712473329932261,
12.70927268676
],
[
5.231289475274897e-16,
1.7712473329932261,
8.162466586512
],
... | [
[
3.0678899994545668,
0,
8.690625062807543e-16
],
[
-1.5339449997272836,
2.65687099948984,
1.8785410057686384e-16
],
[
0,
0,
13.861284
]
] | [
22,
22,
22,
41,
13,
13,
6,
6
] | [
1,
1,
1
] | -0.662485 | 0 | 0 | 156 | 156 | [
"Al",
"C",
"Nb",
"Ti"
] |
mp-9839 | mp-9839 | K2LiAlF6 | # generated using pymatgen
data_K2LiAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64176883
_cell_length_b 5.64176883
_cell_length_c 5.64176883
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiAlF6
_chemical_formula_sum 'K2 Li1 Al1 F6'
_cell_volume 126.97869641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76878200 0.23121800 0.23121800 1
F F5 1 0.23121800 0.23121800 0.76878200 1
F F6 1 0.23121800 0.76878200 0.76878200 1
F F7 1 0.23121800 0.76878200 0.23121800 1
F F8 1 0.76878200 0.23121800 0.76878200 1
F F9 1 0.76878200 0.76878200 0.23121800 1
| # generated using pymatgen
data_K2LiAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97866600
_cell_length_b 7.97866600
_cell_length_c 7.97866600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiAlF6
_chemical_formula_sum 'K8 Li4 Al4 F24'
_cell_volume 507.91478472
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Al Al12 1 0.00000000 0.00000000 0.00000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Al Al15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.23121800 0.00000000 1.0
F F17 1 0.73121800 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.76878200 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73121800 1.0
F F20 1 0.00000000 0.50000000 0.26878200 1.0
F F21 1 0.76878200 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.73121800 0.50000000 1.0
F F23 1 0.73121800 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.26878200 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23121800 1.0
F F26 1 0.00000000 0.00000000 0.76878200 1.0
F F27 1 0.76878200 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.23121800 0.50000000 1.0
F F29 1 0.23121800 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.76878200 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23121800 1.0
F F32 1 0.50000000 0.50000000 0.76878200 1.0
F F33 1 0.26878200 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.73121800 0.00000000 1.0
F F35 1 0.23121800 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.26878200 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73121800 1.0
F F38 1 0.50000000 0.00000000 0.26878200 1.0
F F39 1 0.26878200 0.50000000 0.00000000 1.0
| [
[
1.6286383763530703,
1.1516212400199044,
2.8208844150000005
],
[
4.88591512905921,
3.4548637200597136,
8.462653245
],
[
3.25727675270614,
2.3032424800398097,
5.641768830000001
],
[
0,
0,
0
],
[
2.3817793925602784,
3.5413827205799286,
4.125... | [
[
4.885915129059211,
0,
2.820884415
],
[
1.6286383763530703,
4.606484960079618,
2.8208844150000005
],
[
0,
0,
5.64176883
]
] | [
19,
19,
3,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.468385 | 7.4651 | 0.001654 | 225 | 225 | [
"K",
"Li",
"Al",
"F"
] |
mp-35189 | mp-35189 | Co2SbTe | # generated using pymatgen
data_Co2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89827956
_cell_length_b 3.89827956
_cell_length_c 5.24730100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999249
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2SbTe
_chemical_formula_sum 'Co2 Sb1 Te1'
_cell_volume 69.05777838
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.75048200 1
Co Co1 1 0.00000000 0.00000000 0.24951800 1
Sb Sb2 1 0.66666700 0.33333300 0.50000000 1
Te Te3 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_Co2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89827956
_cell_length_b 3.89827956
_cell_length_c 5.24730100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2SbTe
_chemical_formula_sum 'Co2 Sb1 Te1'
_cell_volume 69.05777324
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.75048200 1.0
Co Co1 1 0.00000000 0.00000000 0.24951800 1.0
Sb Sb2 1 0.66666667 0.33333333 0.50000000 1.0
Te Te3 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
0,
0,
1.309296050918
],
[
0,
0,
3.938004949082
],
[
3.054704635067649e-16,
2.2506726681817484,
2.6236505
],
[
1.9491400012538895,
1.1253363340908742,
5.247301000000001
]
] | [
[
3.898280002507778,
0,
1.104292849406554e-15
],
[
-1.949140001253889,
3.376009002272622,
2.387007792667776e-16
],
[
0,
0,
5.247301
]
] | [
27,
27,
51,
52
] | [
1,
1,
1
] | -0.268472 | 0 | 0.043306 | 187 | 187 | [
"Co",
"Sb",
"Te"
] |
mp-1312265 | mp-1312265 | NaV2O4 | # generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06856683
_cell_length_b 6.06714019
_cell_length_c 6.18449836
_cell_angle_alpha 60.69039752
_cell_angle_beta 62.42548646
_cell_angle_gamma 91.66543700
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O4
_chemical_formula_sum 'Na2 V4 O8'
_cell_volume 166.09552969
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.87576800 0.62570700 0.24995200 1
Na Na1 1 0.12426700 0.37430100 0.75000000 1
V V2 1 0.49988800 0.50002600 0.00013800 1
V V3 1 0.50000600 0.00000000 0.00002600 1
V V4 1 0.49988100 0.99998300 0.50013300 1
V V5 1 0.00001000 0.99997900 0.49997900 1
O O6 1 0.30527500 0.76928800 0.94905200 1
O O7 1 0.71817500 0.75409700 0.55107600 1
O O8 1 0.72453400 0.19123300 0.53358900 1
O O9 1 0.72513100 0.75833200 0.96606600 1
O O10 1 0.27489300 0.24166300 0.03389500 1
O O11 1 0.27550100 0.80877200 0.46636800 1
O O12 1 0.28188300 0.24590500 0.44884800 1
O O13 1 0.69478800 0.23071600 0.05087800 1
| # generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70504712
_cell_length_b 8.45562190
_cell_length_c 6.19046136
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.19446093
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O4
_chemical_formula_sum 'Na4 V8 O16'
_cell_volume 332.19107425
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.37576800 0.25000000 1.0
Na Na1 1 0.00000000 0.12423200 0.75000000 1.0
Na Na2 1 0.00000000 0.87576800 0.25000000 1.0
Na Na3 1 0.50000000 0.62423200 0.75000000 1.0
V V4 1 0.50000000 0.00000000 0.50000000 1.0
V V5 1 0.75000000 0.75000000 0.50000000 1.0
V V6 1 0.00000000 0.50000000 0.00000000 1.0
V V7 1 0.75000000 0.25000000 0.00000000 1.0
V V8 1 0.00000000 0.50000000 0.50000000 1.0
V V9 1 0.25000000 0.25000000 0.50000000 1.0
V V10 1 0.50000000 0.00000000 0.00000000 1.0
V V11 1 0.25000000 0.75000000 0.00000000 1.0
O O12 1 0.79341300 0.51186200 0.55090000 1.0
O O13 1 0.20658700 0.51186200 0.94910000 1.0
O O14 1 0.49980150 0.22473250 0.96636300 1.0
O O15 1 0.00019850 0.72473250 0.53363700 1.0
O O16 1 0.49980150 0.77526750 0.46636300 1.0
O O17 1 0.00019850 0.27526750 0.03363700 1.0
O O18 1 0.29341300 0.98813800 0.05090000 1.0
O O19 1 0.70658700 0.98813800 0.44910000 1.0
O O20 1 0.29341300 0.01186200 0.55090000 1.0
O O21 1 0.70658700 0.01186200 0.94910000 1.0
O O22 1 0.99980150 0.72473250 0.96636300 1.0
O O23 1 0.50019850 0.22473250 0.53363700 1.0
O O24 1 0.99980150 0.27526750 0.46636300 1.0
O O25 1 0.50019850 0.77526750 0.03363700 1.0
O O26 1 0.79341300 0.48813800 0.05090000 1.0
O O27 1 0.20658700 0.48813800 0.44910000 1.0
| [
[
1.752024419756386,
4.445784182746038,
0.3201326115628013
],
[
1.7591188004076623,
0.6308340371391761,
0.08535146189511612
],
[
1.7559184204808338,
2.537651710892099,
3.2942877721244126
],
[
-0.8896635108945661,
2.538250730876346,
4.779745496470099
],
... | [
[
5.290468842232856,
0,
-2.970038638549436
],
[
-1.779305670121091,
5.076440544466158,
-2.8091504233400024
],
[
0,
0,
6.18449836
]
] | [
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.402313 | 1.0771 | 0.039948 | 15 | 15 | [
"Na",
"O",
"V"
] |
mp-1216238 | mp-1216238 | Y2(InSn)3 | # generated using pymatgen
data_Y2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69256700
_cell_length_b 4.69948300
_cell_length_c 9.37640300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2(InSn)3
_chemical_formula_sum 'Y2 In3 Sn3'
_cell_volume 206.77442900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.24797100 1
Y Y1 1 0.00000000 0.00000000 0.75202900 1
In In2 1 0.50000000 0.50000000 0.25095800 1
In In3 1 0.50000000 0.50000000 0.74904200 1
In In4 1 0.00000000 0.50000000 0.50000000 1
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Y2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69256700
_cell_length_b 4.69948300
_cell_length_c 9.37640300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2(InSn)3
_chemical_formula_sum 'Y2 In3 Sn3'
_cell_volume 206.77442900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.24797100 1.0
Y Y1 1 0.00000000 0.00000000 0.75202900 1.0
In In2 1 0.50000000 0.50000000 0.25095800 1.0
In In3 1 0.50000000 0.50000000 0.74904200 1.0
In In4 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
2.325076028313
],
[
0,
0,
7.051326971687
],
[
2.3462835,
2.3497415,
2.353083344074
],
[
2.3462835,
2.3497415,
7.023319655926
],
[
-1.43880170339935e-16,
2.3497415,
4.6882015
],
[
-1.43880170339935e-16,
2.3497415,
1.4... | [
[
4.692567,
0,
2.873368578167249e-16
],
[
-2.8776034067987e-16,
4.699483,
2.8776034067987e-16
],
[
0,
0,
9.376403
]
] | [
39,
39,
49,
49,
49,
50,
50,
50
] | [
1,
1,
1
] | -0.422546 | 0 | 0.025255 | 47 | 47 | [
"In",
"Sn",
"Y"
] |
mp-867240 | mp-867240 | SmMgRh2 | # generated using pymatgen
data_SmMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71206059
_cell_length_b 4.71206059
_cell_length_c 4.71206059
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgRh2
_chemical_formula_sum 'Sm1 Mg1 Rh2'
_cell_volume 73.98055790
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_SmMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66385999
_cell_length_b 6.66385999
_cell_length_c 6.66385999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgRh2
_chemical_formula_sum 'Sm4 Mg4 Rh8'
_cell_volume 295.92223068
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.7205094500743265,
1.9236906804296423,
4.71206059
],
[
4.080764175111489,
2.8855360206444627,
7.068090885
],
[
1.360254725037163,
0.9618453402148205,
2.356030295
]
] | [
[
4.08076417511149,
0,
2.3560302950000005
],
[
1.3602547250371626,
3.8473813608592837,
2.3560302950000005
],
[
0,
0,
4.712060589999999
]
] | [
62,
12,
45,
45
] | [
1,
1,
1
] | -0.617168 | 0 | 0 | 225 | 225 | [
"Mg",
"Rh",
"Sm"
] |
mp-1185416 | mp-1185416 | LiSb3 | # generated using pymatgen
data_LiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68102100
_cell_length_b 4.68102100
_cell_length_c 4.68102100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSb3
_chemical_formula_sum 'Li1 Sb3'
_cell_volume 102.57033369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.00000000 0.50000000 1
Sb Sb2 1 0.00000000 0.50000000 0.50000000 1
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_LiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68102100
_cell_length_b 4.68102100
_cell_length_c 4.68102100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSb3
_chemical_formula_sum 'Li1 Sb3'
_cell_volume 102.57033369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb2 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.3405105,
0,
2.3405105
],
[
-1.4331493460978858e-16,
2.3405105,
2.3405105
],
[
2.3405105,
2.3405105,
2.8662986921957715e-16
]
] | [
[
4.681021,
0,
2.8662986921957715e-16
],
[
-2.8662986921957715e-16,
4.681021,
2.8662986921957715e-16
],
[
0,
0,
4.681021
]
] | [
3,
51,
51,
51
] | [
1,
1,
1
] | -0.191533 | 0 | 0.044766 | 221 | 221 | [
"Li",
"Sb"
] |
mp-1216231 | mp-1216231 | VW | # generated using pymatgen
data_VW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72075809
_cell_length_b 2.72075809
_cell_length_c 4.29473800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.28412156
_symmetry_Int_Tables_number 1
_chemical_formula_structural VW
_chemical_formula_sum 'V1 W1'
_cell_volume 29.82033015
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
W W1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_VW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11006400
_cell_length_b 4.46515400
_cell_length_c 4.29473800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VW
_chemical_formula_sum 'V2 W2'
_cell_volume 59.64066033
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.00000000 1.0
W W2 1 0.50000000 0.00000000 0.50000000 1.0
W W3 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
0.8887686599640944,
1.2760152000667537,
2.147369
]
] | [
[
2.72075809,
0,
1.6659838430863831e-16
],
[
-0.943220770071811,
2.552030400133507,
1.6659838430863831e-16
],
[
0,
0,
4.294738
]
] | [
23,
74
] | [
1,
1,
1
] | -0.068537 | 0 | 0 | 65 | 65 | [
"V",
"W"
] |
mp-867217 | mp-867217 | CaPrHg2 | # generated using pymatgen
data_CaPrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41634178
_cell_length_b 5.41634178
_cell_length_c 5.41634178
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrHg2
_chemical_formula_sum 'Ca1 Pr1 Hg2'
_cell_volume 112.35778920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_CaPrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65986400
_cell_length_b 7.65986400
_cell_length_c 7.65986400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrHg2
_chemical_formula_sum 'Ca4 Pr4 Hg8'
_cell_volume 449.43115744
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.1271263847060164,
2.211212272252997,
5.41634178
],
[
0,
0,
0
],
[
4.6906895770590245,
3.316818408379495,
8.12451267
],
[
1.5635631923530078,
1.1056061361264977,
2.70817089
]
] | [
[
4.690689577059025,
0,
2.7081708899999994
],
[
1.563563192353007,
4.422424544505993,
2.70817089
],
[
0,
0,
5.416341779999999
]
] | [
20,
59,
80,
80
] | [
1,
1,
1
] | -0.549767 | 0 | 0 | 225 | 225 | [
"Ca",
"Pr",
"Hg"
] |
mp-774305 | mp-774305 | LiCo2NiO6 | # generated using pymatgen
data_LiCo2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73287630
_cell_length_b 5.86300889
_cell_length_c 6.49785973
_cell_angle_alpha 104.63364582
_cell_angle_beta 103.33375038
_cell_angle_gamma 91.84957919
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo2NiO6
_chemical_formula_sum 'Li2 Co4 Ni2 O12'
_cell_volume 204.67102138
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33337000 0.83334900 0.33334900 1
Li Li1 1 0.83336900 0.83334900 0.33334900 1
Co Co2 1 0.66125300 0.66028500 0.67295200 1
Co Co3 1 0.00540100 0.00640000 0.99373700 1
Co Co4 1 0.16124900 0.66028100 0.67295000 1
Co Co5 1 0.50540200 0.00640300 0.99373900 1
Ni Ni6 1 0.83332500 0.33331300 0.33331600 1
Ni Ni7 1 0.33332400 0.33331200 0.33331600 1
O O8 1 0.07647800 0.57763400 0.36690800 1
O O9 1 0.57647700 0.57763500 0.36691000 1
O O10 1 0.09022500 0.08905300 0.29975300 1
O O11 1 0.59022400 0.08905400 0.29975600 1
O O12 1 0.42139900 0.87884600 0.68465400 1
O O13 1 0.92140700 0.87883800 0.68465800 1
O O14 1 0.24522700 0.78780100 0.98199800 1
O O15 1 0.74521900 0.78781100 0.98199400 1
O O16 1 0.40276900 0.44759300 0.64917500 1
O O17 1 0.90277200 0.44758100 0.64917500 1
O O18 1 0.26388900 0.21906000 0.01749000 1
O O19 1 0.76388700 0.21907200 0.01748900 1
| # generated using pymatgen
data_LiCo2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86643815
_cell_length_b 5.86300889
_cell_length_c 6.46897325
_cell_angle_alpha 105.54928776
_cell_angle_beta 102.20750402
_cell_angle_gamma 88.15042081
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo2NiO6
_chemical_formula_sum 'Li1 Co2 Ni1 O6'
_cell_volume 102.33551069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
Co Co1 1 0.81614533 0.67306600 0.16038233 1.0
Co Co2 1 0.18385467 0.32693400 0.83961767 1.0
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.95264033 0.75571450 0.46642433 1.0
O O5 1 0.04735967 0.24428550 0.53357567 1.0
O O6 1 0.32474433 0.45450700 0.14867733 1.0
O O7 1 0.67525567 0.54549300 0.85132267 1.0
O O8 1 0.32296033 0.88576200 0.18415833 1.0
O O9 1 0.67703967 0.11423800 0.81584167 1.0
| [
[
1.4050239874572696,
4.705526831450915,
0.49082360929660046
],
[
4.19418653609161,
4.705526831450915,
-0.17024150038111446
],
[
3.328479104981252,
3.728316448336252,
2.520458411392673
],
[
0.0266371323011116,
0.03613776667552953,
6.440543009988631
],
... | [
[
5.578336253941188,
0,
-1.3221328636211571
],
[
-0.5455409072538688,
5.646526043051488,
-1.481216394681397
],
[
0,
0,
6.49785973
]
] | [
3,
3,
27,
27,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.263568 | 0.5686 | 0.040229 | 2 | 2 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1205884 | mp-1205884 | Pr3(GaNi2)2 | # generated using pymatgen
data_Pr3(GaNi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10103700
_cell_length_b 5.38281858
_cell_length_c 8.08400785
_cell_angle_alpha 98.26410888
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.39178347
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3(GaNi2)2
_chemical_formula_sum 'Pr3 Ga2 Ni4'
_cell_volume 162.99417680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.62308500 0.24617000 0.87955800 1
Pr Pr1 1 0.37691500 0.75383000 0.12044200 1
Pr Pr2 1 0.00000000 0.00000000 0.50000000 1
Ga Ga3 1 0.32245900 0.64491800 0.71501000 1
Ga Ga4 1 0.67754100 0.35508200 0.28499000 1
Ni Ni5 1 0.91534700 0.83069400 0.86240500 1
Ni Ni6 1 0.08465300 0.16930600 0.13759500 1
Ni Ni7 1 0.73879200 0.47758400 0.58609000 1
Ni Ni8 1 0.26120800 0.52241600 0.41391000 1
| # generated using pymatgen
data_Pr3(GaNi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95391535
_cell_length_b 4.10103700
_cell_length_c 8.08400785
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.94334368
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3(GaNi2)2
_chemical_formula_sum 'Pr6 Ga4 Ni8'
_cell_volume 325.98835350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.87691500 0.50000000 0.12044200 1.0
Pr Pr1 1 0.62308500 0.00000000 0.87955800 1.0
Pr Pr2 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.37691500 0.00000000 0.12044200 1.0
Pr Pr4 1 0.12308500 0.50000000 0.87955800 1.0
Pr Pr5 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.67754100 0.00000000 0.28499000 1.0
Ga Ga7 1 0.82245900 0.50000000 0.71501000 1.0
Ga Ga8 1 0.17754100 0.50000000 0.28499000 1.0
Ga Ga9 1 0.32245900 0.00000000 0.71501000 1.0
Ni Ni10 1 0.58465300 0.50000000 0.13759500 1.0
Ni Ni11 1 0.91534700 0.00000000 0.86240500 1.0
Ni Ni12 1 0.76120800 0.50000000 0.41391000 1.0
Ni Ni13 1 0.73879200 0.00000000 0.58609000 1.0
Ni Ni14 1 0.08465300 0.00000000 0.13759500 1.0
Ni Ni15 1 0.41534700 0.50000000 0.86240500 1.0
Ni Ni16 1 0.26120800 0.00000000 0.41391000 1.0
Ni Ni17 1 0.23879200 0.50000000 0.58609000 1.0
| [
[
2.050518376895017,
1.21028262988489,
6.91989044472201
],
[
-3.769761936944685e-7,
3.7061679119556676,
0.39041089429659376
],
[
0,
0,
4.042003925
],
[
-3.2251135250608014e-7,
3.1707074505427286,
5.2811691971794
],
[
2.050518322430175,
1.745743... | [
[
4.101037,
0,
2.511160917617432e-16
],
[
-2.050519000081177,
4.9164505418405575,
-0.7737065109813969
],
[
0,
0,
8.08400785
]
] | [
59,
59,
59,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.441885 | 0 | 0.016693 | 12 | 12 | [
"Ga",
"Ni",
"Pr"
] |
mp-1079696 | mp-1079696 | USnRh | # generated using pymatgen
data_USnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36663521
_cell_length_b 7.36663521
_cell_length_c 4.07562800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999287
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnRh
_chemical_formula_sum 'U3 Sn3 Rh3'
_cell_volume 191.54178424
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.41887200 0.41887200 0.50000000 1
U U1 1 0.58112800 0.00000000 0.50000000 1
U U2 1 0.00000000 0.58112800 0.50000000 1
Sn Sn3 1 0.74836300 0.74836300 0.00000000 1
Sn Sn4 1 0.25163700 0.00000000 0.00000000 1
Sn Sn5 1 0.00000000 0.25163700 0.00000000 1
Rh Rh6 1 0.66666700 0.33333300 0.00000000 1
Rh Rh7 1 0.33333300 0.66666700 0.00000000 1
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_USnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36663521
_cell_length_b 7.36663521
_cell_length_c 4.07562800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnRh
_chemical_formula_sum 'U3 Sn3 Rh3'
_cell_volume 191.54177067
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.41887200 0.41887200 0.50000000 1.0
U U1 1 0.58112800 0.00000000 0.50000000 1.0
U U2 1 0.00000000 0.58112800 0.50000000 1.0
Sn Sn3 1 0.74836300 0.74836300 0.00000000 1.0
Sn Sn4 1 0.25163700 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.25163700 0.00000000 1.0
Rh Rh6 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh7 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.0378140000000013,
3.7074186350497,
-2.1404794545169223
],
[
2.037814000000001,
2.672275055582484,
1.542838279298386
],
[
2.037814,
3.105008567813838e-16,
4.280957986316879
],
[
4.075628000000001,
1.6053669812296107,
-0.9268591919444158
],
[
1.8... | [
[
4.075628,
0,
2.4956023923576646e-16
],
[
2.4425095572696124e-15,
6.379693690632183,
-3.6833183989016574
],
[
0,
0,
7.36663521
]
] | [
92,
92,
92,
50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | -0.4578 | 0 | 0 | 189 | 189 | [
"Rh",
"Sn",
"U"
] |
mp-11925 | mp-11925 | RbTa(CuSe2)2 | # generated using pymatgen
data_RbTa(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25263169
_cell_length_b 10.25263169
_cell_length_c 7.86322100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.42863826
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTa(CuSe2)2
_chemical_formula_sum 'Rb2 Ta2 Cu4 Se8'
_cell_volume 444.97500463
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.48563000 0.11794600 0.75000000 1
Rb Rb1 1 0.11794600 0.48563000 0.25000000 1
Ta Ta2 1 0.43859600 0.65065100 0.75000000 1
Ta Ta3 1 0.65065100 0.43859600 0.25000000 1
Cu Cu4 1 0.55899200 0.55899200 0.50000000 1
Cu Cu5 1 0.55899200 0.55899200 0.00000000 1
Cu Cu6 1 0.14833100 0.93983500 0.25000000 1
Cu Cu7 1 0.93983500 0.14833100 0.75000000 1
Se Se8 1 0.09033600 0.50101800 0.75000000 1
Se Se9 1 0.30224700 0.29617500 0.25000000 1
Se Se10 1 0.89594700 0.68643900 0.99722900 1
Se Se11 1 0.68643900 0.89594700 0.00277100 1
Se Se12 1 0.89594700 0.68643900 0.50277100 1
Se Se13 1 0.68643900 0.89594700 0.49722900 1
Se Se14 1 0.29617500 0.30224700 0.75000000 1
Se Se15 1 0.50101800 0.09033600 0.25000000 1
| # generated using pymatgen
data_RbTa(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75022600
_cell_length_b 19.68249799
_cell_length_c 7.86322100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTa(CuSe2)2
_chemical_formula_sum 'Rb4 Ta4 Cu8 Se16'
_cell_volume 889.95000859
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.30178800 0.81615800 0.25000000 1.0
Rb Rb1 1 0.80178800 0.68384200 0.75000000 1.0
Rb Rb2 1 0.80178800 0.31615800 0.25000000 1.0
Rb Rb3 1 0.30178800 0.18384200 0.75000000 1.0
Ta Ta4 1 0.04462350 0.60602750 0.25000000 1.0
Ta Ta5 1 0.54462350 0.89397250 0.75000000 1.0
Ta Ta6 1 0.54462350 0.10602750 0.25000000 1.0
Ta Ta7 1 0.04462350 0.39397250 0.75000000 1.0
Cu Cu8 1 0.55899200 0.00000000 0.50000000 1.0
Cu Cu9 1 0.55899200 0.00000000 0.00000000 1.0
Cu Cu10 1 0.04408300 0.89575200 0.75000000 1.0
Cu Cu11 1 0.54408300 0.60424800 0.25000000 1.0
Cu Cu12 1 0.05899200 0.50000000 0.50000000 1.0
Cu Cu13 1 0.05899200 0.50000000 0.00000000 1.0
Cu Cu14 1 0.54408300 0.39575200 0.75000000 1.0
Cu Cu15 1 0.04408300 0.10424800 0.25000000 1.0
Se Se16 1 0.79567700 0.70534100 0.25000000 1.0
Se Se17 1 0.29921100 0.99696400 0.75000000 1.0
Se Se18 1 0.79119300 0.89524600 0.00277100 1.0
Se Se19 1 0.29119300 0.60475400 0.99722900 1.0
Se Se20 1 0.79119300 0.89524600 0.49722900 1.0
Se Se21 1 0.29119300 0.60475400 0.50277100 1.0
Se Se22 1 0.79921100 0.50303600 0.25000000 1.0
Se Se23 1 0.29567700 0.79465900 0.75000000 1.0
Se Se24 1 0.29567700 0.20534100 0.25000000 1.0
Se Se25 1 0.79921100 0.49696400 0.75000000 1.0
Se Se26 1 0.29119300 0.39524600 0.00277100 1.0
Se Se27 1 0.79119300 0.10475400 0.99722900 1.0
Se Se28 1 0.29119300 0.39524600 0.49722900 1.0
Se Se29 1 0.79119300 0.10475400 0.50277100 1.0
Se Se30 1 0.29921100 0.00303600 0.25000000 1.0
Se Se31 1 0.79567700 0.29465900 0.75000000 1.0
| [
[
2.6804350320842145,
5.89741575,
2.986641686185902
],
[
0.6510030070098735,
1.96580525,
6.2927130534934665
],
[
2.420830845153734,
5.897415750000001,
7.3712660877892295
],
[
3.5912685255454266,
1.96580525,
1.1249355945466193
],
[
3.085356628410145... | [
[
5.519500508791082,
0,
-1.6125176453679928
],
[
1.264502378951297e-15,
7.863221,
4.814834214319125e-16
],
[
0,
0,
10.25263169
]
] | [
37,
37,
73,
73,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.987907 | 1.795 | 0 | 40 | 40 | [
"Cu",
"Rb",
"Se",
"Ta"
] |
mp-569677 | mp-569677 | Sr2IN | # generated using pymatgen
data_Sr2IN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16267933
_cell_length_b 8.16267933
_cell_length_c 8.16267934
_cell_angle_alpha 28.58912175
_cell_angle_beta 28.58912175
_cell_angle_gamma 28.58912397
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2IN
_chemical_formula_sum 'Sr2 I1 N1'
_cell_volume 110.08961442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.22307000 0.22307000 0.22307000 1
Sr Sr1 1 0.77693000 0.77693000 0.77693000 1
I I2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sr2IN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03084585
_cell_length_b 4.03084585
_cell_length_c 23.47170321
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2IN
_chemical_formula_sum 'Sr6 I3 N3'
_cell_volume 330.26885173
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.22307000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.11026333 1.0
Sr Sr2 1 0.66666667 0.33333333 0.55640333 1.0
Sr Sr3 1 0.33333333 0.66666667 0.44359667 1.0
Sr Sr4 1 0.33333333 0.66666667 0.88973667 1.0
Sr Sr5 1 0.00000000 0.00000000 0.77693000 1.0
I I6 1 0.00000000 0.00000000 0.00000000 1.0
I I7 1 0.66666667 0.33333333 0.33333333 1.0
I I8 1 0.33333333 0.66666667 0.66666667 1.0
N N9 1 0.33333333 0.66666667 0.16666667 1.0
N N10 1 1.00000000 1.00000000 0.50000000 1.0
N N11 1 0.66666667 0.33333333 0.83333333 1.0
| [
[
1.2786994318419582,
0.7702244031986749,
3.14415090970509
],
[
4.453579367826121,
2.6826128371235334,
7.009016666393396
],
[
0,
0,
0
],
[
2.866139399834039,
1.726418620161104,
5.076583788049243
]
] | [
[
3.9060473862395693,
0,
0.9952441180492445
],
[
1.8262314134285091,
3.452837240322208,
0.9952441180492445
],
[
0,
0,
8.16267934
]
] | [
38,
38,
53,
7
] | [
1,
1,
1
] | -1.275302 | 1.8825 | 0 | 166 | 166 | [
"I",
"N",
"Sr"
] |
mp-1105406 | mp-1105406 | BaP3 | # generated using pymatgen
data_BaP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84727700
_cell_length_b 6.60480900
_cell_length_c 8.25910344
_cell_angle_alpha 74.80375644
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaP3
_chemical_formula_sum 'Ba4 P12'
_cell_volume 413.09945578
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.11064600 0.68862200 0.69740600 1
Ba Ba1 1 0.61064600 0.31137800 0.80259400 1
Ba Ba2 1 0.88935400 0.31137800 0.30259400 1
Ba Ba3 1 0.38935400 0.68862200 0.19740600 1
P P4 1 0.63168500 0.96209200 0.55330000 1
P P5 1 0.13168500 0.03790800 0.94670000 1
P P6 1 0.36831500 0.03790800 0.44670000 1
P P7 1 0.86831500 0.96209200 0.05330000 1
P P8 1 0.54221500 0.81152000 0.81203400 1
P P9 1 0.04221500 0.18848000 0.68796600 1
P P10 1 0.45778500 0.18848000 0.18796600 1
P P11 1 0.95778500 0.81152000 0.31203400 1
P P12 1 0.77097600 0.69846400 0.95819300 1
P P13 1 0.27097600 0.30153600 0.54180700 1
P P14 1 0.22902400 0.30153600 0.04180700 1
P P15 1 0.72902400 0.69846400 0.45819300 1
| # generated using pymatgen
data_BaP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60480900
_cell_length_b 7.84727700
_cell_length_c 8.25910344
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.19624356
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaP3
_chemical_formula_sum 'Ba4 P12'
_cell_volume 413.09945597
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.68862200 0.88935400 0.30259400 1.0
Ba Ba1 1 0.31137800 0.38935400 0.19740600 1.0
Ba Ba2 1 0.31137800 0.11064600 0.69740600 1.0
Ba Ba3 1 0.68862200 0.61064600 0.80259400 1.0
P P4 1 0.96209200 0.36831500 0.44670000 1.0
P P5 1 0.03790800 0.86831500 0.05330000 1.0
P P6 1 0.03790800 0.63168500 0.55330000 1.0
P P7 1 0.96209200 0.13168500 0.94670000 1.0
P P8 1 0.81152000 0.45778500 0.18796600 1.0
P P9 1 0.18848000 0.95778500 0.31203400 1.0
P P10 1 0.18848000 0.54221500 0.81203400 1.0
P P11 1 0.81152000 0.04221500 0.68796600 1.0
P P12 1 0.69846400 0.22902400 0.04180700 1.0
P P13 1 0.30153600 0.72902400 0.45819300 1.0
P P14 1 0.30153600 0.77097600 0.95819300 1.0
P P15 1 0.69846400 0.27097600 0.54180700 1.0
| [
[
4.389182389322931,
0.8682698109420001,
1.3069496857498053
],
[
1.9846807595786884,
4.791908310942001,
1.0913104685239254
],
[
1.9846807595786882,
6.9790071890580005,
5.220862188523926
],
[
4.389182389322931,
3.0553686890579996,
5.436501405749805
],
[... | [
[
6.37386314890162,
0,
-1.7312915657262706
],
[
-4.805071330036322e-16,
7.847277,
4.805071330036322e-16
],
[
0,
0,
8.25910344
]
] | [
56,
56,
56,
56,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.659103 | 1.4242 | 0.007121 | 14 | 14 | [
"Ba",
"P"
] |
mp-3666 | mp-3666 | LiTaO3 | # generated using pymatgen
data_LiTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53381882
_cell_length_b 5.53381882
_cell_length_c 5.53381893
_cell_angle_alpha 56.14485775
_cell_angle_beta 56.14485775
_cell_angle_gamma 56.14485572
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTaO3
_chemical_formula_sum 'Li2 Ta2 O6'
_cell_volume 109.13330710
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.28225700 0.28225700 0.28225700 1
Li Li1 1 0.78225700 0.78225700 0.78225700 1
Ta Ta2 1 0.99944700 0.99944700 0.99944700 1
Ta Ta3 1 0.49944700 0.49944700 0.49944700 1
O O4 1 0.22598600 0.61985800 0.86065300 1
O O5 1 0.11985800 0.72598600 0.36065300 1
O O6 1 0.36065300 0.11985800 0.72598600 1
O O7 1 0.72598600 0.36065300 0.11985800 1
O O8 1 0.61985800 0.86065300 0.22598600 1
O O9 1 0.86065300 0.22598600 0.61985800 1
| # generated using pymatgen
data_LiTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20829011
_cell_length_b 5.20829011
_cell_length_c 13.93662447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTaO3
_chemical_formula_sum 'Li6 Ta6 O18'
_cell_volume 327.39991594
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.05107633 1.0
Li Li1 1 0.00000000 0.00000000 0.21774300 1.0
Li Li2 1 0.33333333 0.66666667 0.38440967 1.0
Li Li3 1 0.66666667 0.33333333 0.55107633 1.0
Li Li4 1 0.00000000 0.00000000 0.71774300 1.0
Li Li5 1 0.33333333 0.66666667 0.88440967 1.0
Ta Ta6 1 0.00000000 0.00000000 0.00055300 1.0
Ta Ta7 1 0.33333333 0.66666667 0.16721967 1.0
Ta Ta8 1 0.66666667 0.33333333 0.33388633 1.0
Ta Ta9 1 0.00000000 0.00000000 0.50055300 1.0
Ta Ta10 1 0.33333333 0.66666667 0.66721967 1.0
Ta Ta11 1 0.66666667 0.33333333 0.83388633 1.0
O O12 1 0.04151267 0.32382033 0.09783433 1.0
O O13 1 0.37484600 0.38435900 0.26450100 1.0
O O14 1 0.00951300 0.62515400 0.26450100 1.0
O O15 1 0.61564100 0.99048700 0.26450100 1.0
O O16 1 0.67617967 0.71769233 0.09783433 1.0
O O17 1 0.28230767 0.95848733 0.09783433 1.0
O O18 1 0.70817933 0.65715367 0.43116767 1.0
O O19 1 0.04151267 0.71769233 0.59783433 1.0
O O20 1 0.67617967 0.95848733 0.59783433 1.0
O O21 1 0.28230767 0.32382033 0.59783433 1.0
O O22 1 0.34284633 0.05102567 0.43116767 1.0
O O23 1 0.94897433 0.29182067 0.43116767 1.0
O O24 1 0.37484600 0.99048700 0.76450100 1.0
O O25 1 0.70817933 0.05102567 0.93116767 1.0
O O26 1 0.34284633 0.29182067 0.93116767 1.0
O O27 1 0.94897433 0.65715367 0.93116767 1.0
O O28 1 0.00951300 0.38435900 0.76450100 1.0
O O29 1 0.61564100 0.62515400 0.76450100 1.0
| [
[
1.7612110351620474,
1.2112654990369194,
2.231540252606291
],
[
4.881082349535204,
3.3569439038894466,
7.449405250651212
],
[
6.236292051072615,
4.288983689389287,
4.908380914875164
],
[
3.1164207366994585,
2.1433052845367597,
5.224334846830243
],
[
... | [
[
4.595552633612282,
0,
2.450955533044921
],
[
1.6441899951340293,
4.291356809705054,
2.4509555330449206
],
[
0,
0,
5.53381893
]
] | [
3,
3,
73,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.12717 | 3.7746 | 0 | 161 | 161 | [
"Li",
"Ta",
"O"
] |
mp-1220336 | mp-1220336 | Nd2Fe4Co13 | # generated using pymatgen
data_Nd2Fe4Co13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35681007
_cell_length_b 6.35681007
_cell_length_c 6.35681053
_cell_angle_alpha 82.78488334
_cell_angle_beta 82.78488334
_cell_angle_gamma 82.78488662
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Fe4Co13
_chemical_formula_sum 'Nd2 Fe4 Co13'
_cell_volume 251.24186507
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.34303900 0.34303900 0.34303900 1
Nd Nd1 1 0.65684100 0.65684100 0.65684100 1
Fe Fe2 1 0.00214600 0.00214600 0.49586100 1
Fe Fe3 1 0.00214600 0.49586100 0.00214600 1
Fe Fe4 1 0.49586100 0.00214600 0.00214600 1
Fe Fe5 1 0.90595600 0.90595600 0.90595600 1
Co Co6 1 0.71466000 0.28550800 0.99995500 1
Co Co7 1 0.28550800 0.99995500 0.71466000 1
Co Co8 1 0.99995500 0.71466000 0.28550800 1
Co Co9 1 0.71466000 0.99995500 0.28550800 1
Co Co10 1 0.99995500 0.28550800 0.71466000 1
Co Co11 1 0.28550800 0.71466000 0.99995500 1
Co Co12 1 0.65653900 0.65653900 0.15215700 1
Co Co13 1 0.65653900 0.15215700 0.65653900 1
Co Co14 1 0.15215700 0.65653900 0.65653900 1
Co Co15 1 0.34385000 0.34385000 0.84366200 1
Co Co16 1 0.34385000 0.84366200 0.34385000 1
Co Co17 1 0.84366200 0.34385000 0.34385000 1
Co Co18 1 0.09717100 0.09717100 0.09717100 1
| # generated using pymatgen
data_Nd2Fe4Co13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40641001
_cell_length_b 8.40641001
_cell_length_c 12.31576785
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Fe4Co13
_chemical_formula_sum 'Nd6 Fe12 Co39'
_cell_volume 753.72559368
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.33333333 0.66666667 0.00970567 1.0
Nd Nd1 1 0.33333333 0.66666667 0.32350767 1.0
Nd Nd2 1 0.00000000 0.00000000 0.34303900 1.0
Nd Nd3 1 0.00000000 0.00000000 0.65684100 1.0
Nd Nd4 1 0.66666667 0.33333333 0.67637233 1.0
Nd Nd5 1 0.66666667 0.33333333 0.99017433 1.0
Fe Fe6 1 0.16876167 0.33752333 0.83338433 1.0
Fe Fe7 1 0.16876167 0.83123833 0.83338433 1.0
Fe Fe8 1 0.66247667 0.83123833 0.83338433 1.0
Fe Fe9 1 0.33333333 0.66666667 0.57262267 1.0
Fe Fe10 1 0.83542833 0.67085667 0.16671767 1.0
Fe Fe11 1 0.83542833 0.16457167 0.16671767 1.0
Fe Fe12 1 0.32914333 0.16457167 0.16671767 1.0
Fe Fe13 1 0.00000000 0.00000000 0.90595600 1.0
Fe Fe14 1 0.50209500 0.00419000 0.50005100 1.0
Fe Fe15 1 0.50209500 0.49790500 0.50005100 1.0
Fe Fe16 1 0.99581000 0.49790500 0.50005100 1.0
Fe Fe17 1 0.66666667 0.33333333 0.23928933 1.0
Co Co18 1 0.38128567 0.33341933 0.33337433 1.0
Co Co19 1 0.95213367 0.61871433 0.33337433 1.0
Co Co20 1 0.66658067 0.04786633 0.33337433 1.0
Co Co21 1 0.38128567 0.04786633 0.33337433 1.0
Co Co22 1 0.66658067 0.61871433 0.33337433 1.0
Co Co23 1 0.95213367 0.33341933 0.33337433 1.0
Co Co24 1 0.50146067 0.00292133 0.15507833 1.0
Co Co25 1 0.50146067 0.49853933 0.15507833 1.0
Co Co26 1 0.99707867 0.49853933 0.15507833 1.0
Co Co27 1 0.16672933 0.33345867 0.17712067 1.0
Co Co28 1 0.16672933 0.83327067 0.17712067 1.0
Co Co29 1 0.66654133 0.83327067 0.17712067 1.0
Co Co30 1 0.33333333 0.66666667 0.76383767 1.0
Co Co31 1 0.04795233 0.66675267 0.66670767 1.0
Co Co32 1 0.61880033 0.95204767 0.66670767 1.0
Co Co33 1 0.33324733 0.38119967 0.66670767 1.0
Co Co34 1 0.04795233 0.38119967 0.66670767 1.0
Co Co35 1 0.33324733 0.95204767 0.66670767 1.0
Co Co36 1 0.61880033 0.66675267 0.66670767 1.0
Co Co37 1 0.16812733 0.33625467 0.48841167 1.0
Co Co38 1 0.16812733 0.83187267 0.48841167 1.0
Co Co39 1 0.66374533 0.83187267 0.48841167 1.0
Co Co40 1 0.83339600 0.66679200 0.51045400 1.0
Co Co41 1 0.83339600 0.16660400 0.51045400 1.0
Co Co42 1 0.33320800 0.16660400 0.51045400 1.0
Co Co43 1 0.00000000 0.00000000 0.09717100 1.0
Co Co44 1 0.71461900 0.00008600 0.00004100 1.0
Co Co45 1 0.28546700 0.28538100 0.00004100 1.0
Co Co46 1 0.99991400 0.71453300 0.00004100 1.0
Co Co47 1 0.71461900 0.71453300 0.00004100 1.0
Co Co48 1 0.99991400 0.28538100 0.00004100 1.0
Co Co49 1 0.28546700 0.00008600 0.00004100 1.0
Co Co50 1 0.83479400 0.66958800 0.82174500 1.0
Co Co51 1 0.83479400 0.16520600 0.82174500 1.0
Co Co52 1 0.33041200 0.16520600 0.82174500 1.0
Co Co53 1 0.50006267 0.00012533 0.84378733 1.0
Co Co54 1 0.50006267 0.49993733 0.84378733 1.0
Co Co55 1 0.99987467 0.49993733 0.84378733 1.0
Co Co56 1 0.66666667 0.33333333 0.43050433 1.0
| [
[
4.605399411517058,
4.117235413718531,
5.225190196083274
],
[
2.405598287656013,
2.1506092254125244,
2.729341684662772
],
[
6.995112684588494,
6.253643407326602,
4.798056363422106
],
[
3.8815117248150943,
6.253643407326602,
7.542335183928751
],
[
... | [
[
6.306474301516868,
0,
0.7983834607259358
],
[
0.7036821788785553,
6.2670925880204935,
0.798383460725936
],
[
0,
0,
6.35681053
]
] | [
60,
60,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.055773 | 0 | 0.004848 | 160 | 160 | [
"Co",
"Fe",
"Nd"
] |
mp-20305 | mp-20305 | InAs | # generated using pymatgen
data_InAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37096501
_cell_length_b 4.37096501
_cell_length_c 4.37096501
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAs
_chemical_formula_sum 'In1 As1'
_cell_volume 59.04960440
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.75000000 0.75000000 0.75000000 1
As As1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_InAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18147800
_cell_length_b 6.18147800
_cell_length_c 6.18147800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAs
_chemical_formula_sum 'In4 As4'
_cell_volume 236.19841735
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.75000000 0.75000000 0.25000000 1.0
In In1 1 0.75000000 0.25000000 0.75000000 1.0
In In2 1 0.25000000 0.75000000 0.75000000 1.0
In In3 1 0.25000000 0.25000000 0.25000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.00000000 0.50000000 0.50000000 1.0
As As6 1 0.50000000 0.00000000 0.50000000 1.0
As As7 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.2617889125709674,
0.8922194965049307,
2.185482505
],
[
0,
0,
0
]
] | [
[
3.7853667377129026,
0,
2.1854825050000004
],
[
1.2617889125709674,
3.568877986019723,
2.185482505
],
[
0,
0,
4.370965009999999
]
] | [
49,
33
] | [
1,
1,
1
] | -0.228663 | 0.305 | 0 | 216 | 216 | [
"In",
"As"
] |
mp-21190 | mp-21190 | PbSO3 | # generated using pymatgen
data_PbSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40746200
_cell_length_b 4.56563900
_cell_length_c 6.50796170
_cell_angle_alpha 73.44685591
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbSO3
_chemical_formula_sum 'Pb2 S2 O6'
_cell_volume 154.01303269
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.25000000 0.64311300 0.71873000 1
Pb Pb1 1 0.75000000 0.35688700 0.28127000 1
S S2 1 0.75000000 0.08668200 0.82424600 1
S S3 1 0.25000000 0.91331800 0.17575400 1
O O4 1 0.02496600 0.80202300 0.32711300 1
O O5 1 0.52496600 0.19797700 0.67288700 1
O O6 1 0.97503400 0.19797700 0.67288700 1
O O7 1 0.47503400 0.80202300 0.32711300 1
O O8 1 0.25000000 0.26337200 0.13345600 1
O O9 1 0.75000000 0.73662800 0.86654400 1
| # generated using pymatgen
data_PbSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56563900
_cell_length_b 5.40746200
_cell_length_c 6.50796170
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.55314409
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbSO3
_chemical_formula_sum 'Pb2 S2 O6'
_cell_volume 154.01303270
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.64311300 0.75000000 0.28127000 1.0
Pb Pb1 1 0.35688700 0.25000000 0.71873000 1.0
S S2 1 0.08668200 0.25000000 0.17575400 1.0
S S3 1 0.91331800 0.75000000 0.82424600 1.0
O O4 1 0.80202300 0.97503400 0.67288700 1.0
O O5 1 0.19797700 0.47503400 0.32711300 1.0
O O6 1 0.19797700 0.02496600 0.32711300 1.0
O O7 1 0.80202300 0.52496600 0.67288700 1.0
O O8 1 0.26337200 0.75000000 0.86654400 1.0
O O9 1 0.73662800 0.25000000 0.13345600 1.0
| [
[
2.8145326865154194,
1.3518654999999997,
0.9939513930589666
],
[
1.5618874550699928,
4.0555965,
4.213238911711838
],
[
0.3793568507129065,
4.0555965,
1.031046834540543
],
[
3.9970632908725054,
1.3518655,
4.1761434702302624
],
[
3.5099896112147575,... | [
[
4.376420141585412,
0,
-1.3007713952291955
],
[
-3.3111155149054724e-16,
5.407462,
3.3111155149054724e-16
],
[
0,
0,
6.5079617
]
] | [
82,
82,
16,
16,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.816198 | 3.2251 | 0.057419 | 11 | 11 | [
"O",
"Pb",
"S"
] |
mp-24205 | mp-24205 | SrHI | # generated using pymatgen
data_SrHI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28133700
_cell_length_b 4.28133700
_cell_length_c 9.39378900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHI
_chemical_formula_sum 'Sr2 H2 I2'
_cell_volume 172.18671049
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.14225400 1
Sr Sr1 1 0.50000000 0.00000000 0.85774600 1
H H2 1 0.50000000 0.50000000 0.00000000 1
H H3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.00000000 0.50000000 0.68893500 1
I I5 1 0.50000000 0.00000000 0.31106500 1
| # generated using pymatgen
data_SrHI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28133700
_cell_length_b 4.28133700
_cell_length_c 9.39378900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHI
_chemical_formula_sum 'Sr2 H2 I2'
_cell_volume 172.18671049
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.14225400 1.0
Sr Sr1 1 0.50000000 0.00000000 0.85774600 1.0
H H2 1 0.50000000 0.50000000 0.00000000 1.0
H H3 1 0.00000000 0.00000000 0.00000000 1.0
I I4 1 0.00000000 0.50000000 0.68893500 1.0
I I5 1 0.50000000 0.00000000 0.31106500 1.0
| [
[
-1.310781413280283e-16,
2.1406685,
1.3363040604060001
],
[
2.1406685,
0,
8.057484939594
],
[
2.1406685,
2.1406685,
2.621562826560566e-16
],
[
0,
0,
0
],
[
-1.310781413280283e-16,
2.1406685,
6.471710024715
],
[
2.1406685,
0,
... | [
[
4.281337,
0,
2.621562826560566e-16
],
[
-2.621562826560566e-16,
4.281337,
2.621562826560566e-16
],
[
0,
0,
9.393789
]
] | [
38,
38,
1,
1,
53,
53
] | [
1,
1,
1
] | -1.360545 | 3.7366 | 0 | 129 | 129 | [
"Sr",
"H",
"I"
] |
mp-1219296 | mp-1219296 | ScGaCu | # generated using pymatgen
data_ScGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23604300
_cell_length_b 5.38198287
_cell_length_c 5.32831902
_cell_angle_alpha 93.01392832
_cell_angle_beta 113.42216214
_cell_angle_gamma 66.82509231
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGaCu
_chemical_formula_sum 'Sc2 Ga2 Cu2'
_cell_volume 101.69301595
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75572800 0.71775800 0.22921400 1
Sc Sc1 1 0.24427200 0.28224200 0.77078600 1
Ga Ga2 1 0.03870900 0.13073300 0.20815000 1
Ga Ga3 1 0.96129100 0.86926700 0.79185000 1
Cu Cu4 1 0.53492000 0.29872800 0.36856700 1
Cu Cu5 1 0.46508000 0.70127200 0.63143300 1
| # generated using pymatgen
data_ScGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77854108
_cell_length_b 4.23604300
_cell_length_c 6.51369679
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.07891528
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGaCu
_chemical_formula_sum 'Sc4 Ga4 Cu4'
_cell_volume 203.38603184
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.52651400 0.00000000 0.28224200 1.0
Sc Sc1 1 0.47348600 0.00000000 0.71775800 1.0
Sc Sc2 1 0.02651400 0.50000000 0.28224200 1.0
Sc Sc3 1 0.97348600 0.50000000 0.71775800 1.0
Ga Ga4 1 0.83055850 0.00000000 0.86926700 1.0
Ga Ga5 1 0.16944150 0.00000000 0.13073300 1.0
Ga Ga6 1 0.33055850 0.50000000 0.86926700 1.0
Ga Ga7 1 0.66944150 0.50000000 0.13073300 1.0
Cu Cu8 1 0.66635250 0.50000000 0.70127200 1.0
Cu Cu9 1 0.33364750 0.50000000 0.29872800 1.0
Cu Cu10 1 0.16635250 0.00000000 0.70127200 1.0
Cu Cu11 1 0.83364750 0.00000000 0.29872800 1.0
| [
[
3.162080201797845,
3.739911633598564,
3.3773442627540446
],
[
2.442372873630267,
1.1121635644441665,
5.058581586057281
],
[
2.014084068919056,
3.842115745570136,
6.059058190922091
],
[
3.5903690065090563,
1.009959452472594,
2.376867657889234
],
[
... | [
[
3.894227266730872,
0,
1.6670495772168263
],
[
1.7102258086972413,
4.852075198042731,
1.3868934015945005
],
[
0,
0,
5.381982869999999
]
] | [
21,
21,
31,
31,
29,
29
] | [
1,
1,
1
] | -0.478386 | 0 | 0 | 12 | 12 | [
"Cu",
"Ga",
"Sc"
] |
mp-752733 | mp-752733 | TiGa2O5 | # generated using pymatgen
data_TiGa2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64301311
_cell_length_b 5.64301311
_cell_length_c 7.06332251
_cell_angle_alpha 71.65583127
_cell_angle_beta 71.65583127
_cell_angle_gamma 53.08632963
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGa2O5
_chemical_formula_sum 'Ti2 Ga4 O10'
_cell_volume 168.33790522
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 0.36074600 0.36676000 0.72571500 1
Ga Ga3 1 0.36676000 0.36074600 0.22571500 1
Ga Ga4 1 0.63324000 0.63925400 0.77428500 1
Ga Ga5 1 0.63925400 0.63324000 0.27428500 1
O O6 1 0.24964000 0.58144000 0.94904300 1
O O7 1 0.58144000 0.24964000 0.44904300 1
O O8 1 0.96820900 0.66203500 0.64985300 1
O O9 1 0.33796500 0.03179100 0.85014700 1
O O10 1 0.66203500 0.96820900 0.14985300 1
O O11 1 0.03179100 0.33796500 0.35014700 1
O O12 1 0.41856000 0.75036000 0.55095700 1
O O13 1 0.80352500 0.19647500 0.75000000 1
O O14 1 0.75036000 0.41856000 0.05095700 1
O O15 1 0.19647500 0.80352500 0.25000000 1
| # generated using pymatgen
data_TiGa2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09645599
_cell_length_b 5.04340800
_cell_length_c 7.06332251
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.59777258
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGa2O5
_chemical_formula_sum 'Ti4 Ga8 O20'
_cell_volume 336.67580986
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.13624700 0.50300700 0.72571500 1.0
Ga Ga5 1 0.13624700 0.49699300 0.22571500 1.0
Ga Ga6 1 0.36375300 0.00300700 0.77428500 1.0
Ga Ga7 1 0.36375300 0.99699300 0.27428500 1.0
Ga Ga8 1 0.63624700 0.00300700 0.72571500 1.0
Ga Ga9 1 0.63624700 0.99699300 0.22571500 1.0
Ga Ga10 1 0.86375300 0.50300700 0.77428500 1.0
Ga Ga11 1 0.86375300 0.49699300 0.27428500 1.0
O O12 1 0.08446000 0.66590000 0.94904300 1.0
O O13 1 0.08446000 0.33410000 0.44904300 1.0
O O14 1 0.18487800 0.84691300 0.64985300 1.0
O O15 1 0.31512200 0.34691300 0.85014700 1.0
O O16 1 0.18487800 0.15308700 0.14985300 1.0
O O17 1 0.31512200 0.65308700 0.35014700 1.0
O O18 1 0.41554000 0.16590000 0.55095700 1.0
O O19 1 0.00000000 0.19647500 0.75000000 1.0
O O20 1 0.41554000 0.83410000 0.05095700 1.0
O O21 1 0.00000000 0.80352500 0.25000000 1.0
O O22 1 0.58446000 0.16590000 0.94904300 1.0
O O23 1 0.58446000 0.83410000 0.44904300 1.0
O O24 1 0.68487800 0.34691300 0.64985300 1.0
O O25 1 0.81512200 0.84691300 0.85014700 1.0
O O26 1 0.68487800 0.65308700 0.14985300 1.0
O O27 1 0.81512200 0.15308700 0.35014700 1.0
O O28 1 0.91554000 0.66590000 0.55095700 1.0
O O29 1 0.50000000 0.69647500 0.75000000 1.0
O O30 1 0.91554000 0.33410000 0.05095700 1.0
O O31 1 0.50000000 0.30352500 0.25000000 1.0
| [
[
0,
0,
3.531661255
],
[
0,
0,
0
],
[
2.536869526282348,
1.2876733947845032,
4.642011617024801
],
[
2.506538470589163,
1.2876733947845032,
1.1103503620248019
],
[
0.015165527846591562,
3.4378376065017733,
4.176978994658618
],
[
-0.0... | [
[
5.043407996871512,
0,
3.0881967300814304e-16
],
[
-2.5217039984357563,
4.725511001286276,
-1.7759931533165807
],
[
0,
0,
7.06332251
]
] | [
22,
22,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.654319 | 2.322 | 0.076915 | 15 | 15 | [
"Ga",
"O",
"Ti"
] |
mp-981249 | mp-981249 | Y3Tm | # generated using pymatgen
data_Y3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24374149
_cell_length_b 7.24374149
_cell_length_c 5.72169100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999533
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Tm
_chemical_formula_sum 'Y6 Tm2'
_cell_volume 260.00454409
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.16757100 0.33514200 0.25000000 1
Y Y1 1 0.66485800 0.83242900 0.25000000 1
Y Y2 1 0.16757100 0.83242900 0.25000000 1
Y Y3 1 0.83242900 0.66485800 0.75000000 1
Y Y4 1 0.33514200 0.16757100 0.75000000 1
Y Y5 1 0.83242900 0.16757100 0.75000000 1
Tm Tm6 1 0.33333300 0.66666700 0.75000000 1
Tm Tm7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Y3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24374149
_cell_length_b 7.24374149
_cell_length_c 5.72169100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Tm
_chemical_formula_sum 'Y6 Tm2'
_cell_volume 260.00453195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.16757100 0.33514200 0.25000000 1.0
Y Y1 1 0.66485800 0.83242900 0.25000000 1.0
Y Y2 1 0.16757100 0.83242900 0.25000000 1.0
Y Y3 1 0.83242900 0.66485800 0.75000000 1.0
Y Y4 1 0.33514200 0.16757100 0.75000000 1.0
Y Y5 1 0.83242900 0.16757100 0.75000000 1.0
Tm Tm6 1 0.33333333 0.66666667 0.75000000 1.0
Tm Tm7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
4.291268250000002,
5.222047247850056,
-1.8011096628015635
],
[
4.291268250000001,
2.1024343922892688,
-1.7136285592595384e-7
],
[
4.291268250000002,
5.222047247850056,
1.8011088115360663
],
[
1.4304227499999997,
1.0512171961446344,
5.422979896487387
],... | [
[
5.721691,
0,
3.5035252844301093e-16
],
[
2.401762389036944e-15,
6.27326444399469,
-3.6218712563141766
],
[
0,
0,
7.24374149
]
] | [
39,
39,
39,
39,
39,
39,
69,
69
] | [
1,
1,
1
] | 0.005926 | 0 | 0.005926 | 194 | 194 | [
"Tm",
"Y"
] |
mp-1522044 | mp-1522044 | BaSrDyMnO6 | # generated using pymatgen
data_BaSrDyMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86385730
_cell_length_b 5.86385730
_cell_length_c 5.86385730
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrDyMnO6
_chemical_formula_sum 'Ba1 Sr1 Dy1 Mn1 O6'
_cell_volume 142.57230824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Dy Dy2 1 -0.00000000 0.00000000 -0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73212267 0.26787733 0.26787733 1
O O5 1 0.26787733 0.73212267 0.73212267 1
O O6 1 0.73212267 0.26787733 0.73212267 1
O O7 1 0.26787733 0.73212267 0.26787733 1
O O8 1 0.73212267 0.73212267 0.26787733 1
O O9 1 0.26787733 0.26787733 0.73212267 1
| # generated using pymatgen
data_BaSrDyMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29274652
_cell_length_b 8.29274652
_cell_length_c 8.29274652
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrDyMnO6
_chemical_formula_sum 'Ba4 Sr4 Dy4 Mn4 O24'
_cell_volume 570.28923328
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy8 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy9 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy10 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn12 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn13 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn14 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26787733 1.0
O O17 1 0.00000000 0.00000000 0.73212267 1.0
O O18 1 0.00000000 0.76787733 0.50000000 1.0
O O19 1 0.00000000 0.23212267 0.50000000 1.0
O O20 1 0.73212267 0.00000000 0.00000000 1.0
O O21 1 0.76787733 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76787733 1.0
O O23 1 0.00000000 0.50000000 0.23212267 1.0
O O24 1 0.00000000 0.26787733 0.00000000 1.0
O O25 1 0.00000000 0.73212267 0.00000000 1.0
O O26 1 0.73212267 0.50000000 0.50000000 1.0
O O27 1 0.76787733 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76787733 1.0
O O29 1 0.50000000 0.00000000 0.23212267 1.0
O O30 1 0.50000000 0.76787733 0.00000000 1.0
O O31 1 0.50000000 0.23212267 0.00000000 1.0
O O32 1 0.23212267 0.00000000 0.50000000 1.0
O O33 1 0.26787733 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26787733 1.0
O O35 1 0.50000000 0.50000000 0.73212267 1.0
O O36 1 0.50000000 0.26787733 0.50000000 1.0
O O37 1 0.50000000 0.73212267 0.50000000 1.0
O O38 1 0.23212267 0.50000000 0.00000000 1.0
O O39 1 0.26787733 0.50000000 0.50000000 1.0
| [
[
1.692749795322275,
1.1969548591245205,
2.9319286499999992
],
[
5.078249385966827,
3.5908645773735643,
8.795785949999999
],
[
0,
0,
0
],
[
3.3854995906445517,
2.3939097182490423,
5.863857299999999
],
[
2.5996483863802307,
3.505271149326873,
... | [
[
5.078249385966827,
0,
2.93192865
],
[
1.6927497953222748,
4.787819436498086,
2.93192865
],
[
0,
0,
5.863857299999999
]
] | [
56,
38,
66,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.835478 | 0 | 0.064596 | 216 | 216 | [
"Ba",
"Dy",
"Mn",
"O",
"Sr"
] |
mp-1078727 | mp-1078727 | Ba2BiIrO6 | # generated using pymatgen
data_Ba2BiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04367900
_cell_length_b 6.05748005
_cell_length_c 6.05869463
_cell_angle_alpha 60.54117024
_cell_angle_beta 60.72345120
_cell_angle_gamma 60.22138201
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BiIrO6
_chemical_formula_sum 'Ba2 Bi1 Ir1 O6'
_cell_volume 158.58988309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75250400 0.24652500 0.74574400 1
Ba Ba1 1 0.24749600 0.75347500 0.25425600 1
Bi Bi2 1 0.00000000 0.50000000 0.00000000 1
Ir Ir3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.76060000 0.20288900 0.28470000 1
O O5 1 0.23940000 0.79711100 0.71530000 1
O O6 1 0.75320800 0.72739900 0.31062200 1
O O7 1 0.24679200 0.27260100 0.68937800 1
O O8 1 0.67915100 0.78283100 0.78259200 1
O O9 1 0.32084900 0.21716900 0.21740800 1
| # generated using pymatgen
data_Ba2BiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04367900
_cell_length_b 6.05748005
_cell_length_c 6.05869463
_cell_angle_alpha 60.54117024
_cell_angle_beta 60.72345120
_cell_angle_gamma 60.22138201
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BiIrO6
_chemical_formula_sum 'Ba2 Bi1 Ir1 O6'
_cell_volume 158.58988320
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75250400 0.24652500 0.74574400 1.0
Ba Ba1 1 0.24749600 0.75347500 0.25425600 1.0
Bi Bi2 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.76060000 0.20288900 0.28470000 1.0
O O5 1 0.23940000 0.79711100 0.71530000 1.0
O O6 1 0.75320800 0.72739900 0.31062200 1.0
O O7 1 0.24679200 0.27260100 0.68937800 1.0
O O8 1 0.67915100 0.78283100 0.78259200 1.0
O O9 1 0.32084900 0.21716900 0.21740800 1.0
| [
[
4.405512465732886,
1.2240673232093684,
7.47668247730766
],
[
2.6450277587786526,
3.74121945585713,
4.516581906397634
],
[
0.889411670615722,
2.482643389533249,
1.4895283883217565
],
[
2.6358584416400475,
0,
4.507103803530891
],
[
4.37057155030194... | [
[
5.271716883280095,
0,
2.9555129770617814
],
[
1.778823341231444,
4.965286779066498,
2.979056776643513
],
[
0,
0,
6.05869463
]
] | [
56,
56,
83,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.12701 | 0 | 0.011211 | 2 | 2 | [
"Ba",
"Bi",
"Ir",
"O"
] |
mp-2431 | mp-2431 | ErTl3 | # generated using pymatgen
data_ErTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76529500
_cell_length_b 4.76529500
_cell_length_c 4.76529500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTl3
_chemical_formula_sum 'Er1 Tl3'
_cell_volume 108.21049249
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_ErTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76529500
_cell_length_b 4.76529500
_cell_length_c 4.76529500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTl3
_chemical_formula_sum 'Er1 Tl3'
_cell_volume 108.21049249
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.4589508171857217e-16,
2.3826475,
2.3826475
],
[
2.3826475,
2.3826475,
2.9179016343714435e-16
],
[
2.3826475,
0,
2.3826475
]
] | [
[
4.765295,
0,
2.9179016343714435e-16
],
[
-2.9179016343714435e-16,
4.765295,
2.9179016343714435e-16
],
[
0,
0,
4.765295
]
] | [
68,
81,
81,
81
] | [
1,
1,
1
] | -0.198407 | 0 | 0 | 221 | 221 | [
"Er",
"Tl"
] |
mp-7359 | mp-7359 | BaAgAs | # generated using pymatgen
data_BaAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67276731
_cell_length_b 4.67276731
_cell_length_c 9.12037100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999026
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAgAs
_chemical_formula_sum 'Ba2 Ag2 As2'
_cell_volume 172.46123418
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.33333300 0.66666700 0.75000000 1
Ag Ag3 1 0.66666700 0.33333300 0.25000000 1
As As4 1 0.66666700 0.33333300 0.75000000 1
As As5 1 0.33333300 0.66666700 0.25000000 1
| # generated using pymatgen
data_BaAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67276731
_cell_length_b 4.67276731
_cell_length_c 9.12037100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAgAs
_chemical_formula_sum 'Ba2 Ag2 As2'
_cell_volume 172.46121708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag2 1 0.33333333 0.66666667 0.75000000 1.0
Ag Ag3 1 0.66666667 0.33333333 0.25000000 1.0
As As4 1 0.66666667 0.33333333 0.75000000 1.0
As As5 1 0.33333333 0.66666667 0.25000000 1.0
| [
[
0,
0,
4.5601855
],
[
0,
0,
0
],
[
2.3363839989625057,
1.3489116659488698,
2.280092750000001
],
[
-1.4311799152427756e-15,
2.6978233318977405,
6.840278250000001
],
[
-1.4311799152427756e-15,
2.6978233318977405,
2.2800927500000006
],
[
... | [
[
4.672767997925011,
0,
1.3236874425964413e-15
],
[
-2.336383998962507,
4.0467349978466105,
2.861244764675944e-16
],
[
0,
0,
9.120371
]
] | [
56,
56,
47,
47,
33,
33
] | [
1,
1,
1
] | -0.790659 | 0 | 0 | 194 | 194 | [
"Ba",
"Ag",
"As"
] |
mp-1102514 | mp-1102514 | ScSeO3F | # generated using pymatgen
data_ScSeO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11558025
_cell_length_b 6.37260611
_cell_length_c 6.66367722
_cell_angle_alpha 92.26925365
_cell_angle_beta 94.79343684
_cell_angle_gamma 95.33102106
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSeO3F
_chemical_formula_sum 'Sc2 Se2 O6 F2'
_cell_volume 173.20585413
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.53515500 0.62898300 0.75623400 1
Sc Sc1 1 0.46484500 0.37101700 0.24376600 1
Se Se2 1 0.68347600 0.85755600 0.27918400 1
Se Se3 1 0.31652400 0.14244400 0.72081600 1
O O4 1 0.59861300 0.96914400 0.77165100 1
O O5 1 0.40138700 0.03085600 0.22834900 1
O O6 1 0.60978600 0.67016800 0.07861900 1
O O7 1 0.39021400 0.32983200 0.92138100 1
O O8 1 0.48404500 0.67668700 0.43095400 1
O O9 1 0.51595500 0.32331300 0.56904600 1
F F10 1 0.03539400 0.64949900 0.74224800 1
F F11 1 0.96460600 0.35050100 0.25775200 1
| # generated using pymatgen
data_ScSeO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11558025
_cell_length_b 6.37260611
_cell_length_c 6.66367722
_cell_angle_alpha 92.26925365
_cell_angle_beta 94.79343684
_cell_angle_gamma 95.33102106
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSeO3F
_chemical_formula_sum 'Sc2 Se2 O6 F2'
_cell_volume 173.20585415
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.53515500 0.62898300 0.75623400 1.0
Sc Sc1 1 0.46484500 0.37101700 0.24376600 1.0
Se Se2 1 0.68347600 0.85755600 0.27918400 1.0
Se Se3 1 0.31652400 0.14244400 0.72081600 1.0
O O4 1 0.59861300 0.96914400 0.77165100 1.0
O O5 1 0.40138700 0.03085600 0.22834900 1.0
O O6 1 0.60978600 0.67016800 0.07861900 1.0
O O7 1 0.39021400 0.32983200 0.92138100 1.0
O O8 1 0.48404500 0.67668700 0.43095400 1.0
O O9 1 0.51595500 0.32331300 0.56904600 1.0
F F10 1 0.03539400 0.64949900 0.74224800 1.0
F F11 1 0.96460600 0.35050100 0.25775200 1.0
| [
[
1.8077478436059935,
3.986374370303706,
4.696542994152465
],
[
1.6781236352623168,
2.3514350304332075,
1.3708940053613332
],
[
2.275395586134478,
5.435026478458345,
1.408951074208965
],
[
1.210475892733832,
0.9027829222785689,
4.658485925304833
],
[
... | [
[
4.101185752515592,
0,
-0.3439130959314693
],
[
-0.6153142736472822,
6.337809400736914,
-0.25232712455473244
],
[
0,
0,
6.66367722
]
] | [
21,
21,
34,
34,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.710738 | 3.7927 | 0.002075 | 2 | 2 | [
"F",
"O",
"Sc",
"Se"
] |
mp-1188790 | mp-1188790 | Cu(SbO3)2 | # generated using pymatgen
data_Cu(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74576104
_cell_length_b 4.69671500
_cell_length_c 9.38205375
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.97554544
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu(SbO3)2
_chemical_formula_sum 'Cu2 Sb4 O12'
_cell_volume 209.09085410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 0.50020300 0.50943400 0.16799200 1
Sb Sb3 1 0.00020300 0.99056600 0.66799200 1
Sb Sb4 1 0.49979700 0.49056600 0.83200800 1
Sb Sb5 1 0.99979700 0.00943400 0.33200800 1
O O6 1 0.68562600 0.69478000 0.66918400 1
O O7 1 0.18562600 0.80522000 0.16918400 1
O O8 1 0.31437400 0.30522000 0.33081600 1
O O9 1 0.81437400 0.19478000 0.83081600 1
O O10 1 0.18375500 0.77552600 0.82647100 1
O O11 1 0.68375500 0.72447400 0.32647100 1
O O12 1 0.81624500 0.22447400 0.17352900 1
O O13 1 0.31624500 0.27552600 0.67352900 1
O O14 1 0.18105200 0.79977000 0.49811800 1
O O15 1 0.68105200 0.70023000 0.99811800 1
O O16 1 0.81894800 0.20023000 0.50188200 1
O O17 1 0.31894800 0.29977000 0.00188200 1
| # generated using pymatgen
data_Cu(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74576104
_cell_length_b 4.69671500
_cell_length_c 10.44169747
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.05304383
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu(SbO3)2
_chemical_formula_sum 'Cu2 Sb4 O12'
_cell_volume 209.09085420
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.33221100 0.50943400 0.83200800 1.0
Sb Sb3 1 0.33221100 0.99056600 0.33200800 1.0
Sb Sb4 1 0.66778900 0.49056600 0.16799200 1.0
Sb Sb5 1 0.66778900 0.00943400 0.66799200 1.0
O O6 1 0.01644200 0.69478000 0.33081600 1.0
O O7 1 0.01644200 0.80522000 0.83081600 1.0
O O8 1 0.98355800 0.30522000 0.66918400 1.0
O O9 1 0.98355800 0.19478000 0.16918400 1.0
O O10 1 0.35728400 0.77552600 0.17352900 1.0
O O11 1 0.35728400 0.72447400 0.67352900 1.0
O O12 1 0.64271600 0.22447400 0.82647100 1.0
O O13 1 0.64271600 0.27552600 0.32647100 1.0
O O14 1 0.68293400 0.79977000 0.50188200 1.0
O O15 1 0.68293400 0.70023000 0.00188200 1.0
O O16 1 0.31706600 0.20023000 0.49811800 1.0
O O17 1 0.31706600 0.29977000 0.99811800 1.0
| [
[
2.3483575,
2.3725365780690524,
4.650627024506986
],
[
0,
0,
0
],
[
2.3040486906899997,
2.3715733282183566,
7.765560328276286
],
[
0.04430880930999996,
4.744109906287409,
3.0341336027832715
],
[
2.39266630931,
2.373499827919748,
1.53569372... | [
[
4.696715,
0,
2.8759084956286806e-16
],
[
-2.9055193261922795e-16,
4.745073156138105,
-0.08079970098602883
],
[
0,
0,
9.38205375
]
] | [
29,
29,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.636776 | 0 | 0.002644 | 14 | 14 | [
"Cu",
"O",
"Sb"
] |
mp-1522159 | mp-1522159 | BaSrFeBiO6 | # generated using pymatgen
data_BaSrFeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87628829
_cell_length_b 5.87628829
_cell_length_c 5.87628829
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrFeBiO6
_chemical_formula_sum 'Ba1 Sr1 Fe1 Bi1 O6'
_cell_volume 143.48096371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.74395123 0.25604877 0.25604877 1
O O5 1 0.25604877 0.74395123 0.74395123 1
O O6 1 0.74395123 0.25604877 0.74395123 1
O O7 1 0.25604877 0.74395123 0.25604877 1
O O8 1 0.74395123 0.74395123 0.25604877 1
O O9 1 0.25604877 0.25604877 0.74395123 1
| # generated using pymatgen
data_BaSrFeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31032660
_cell_length_b 8.31032660
_cell_length_c 8.31032660
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrFeBiO6
_chemical_formula_sum 'Ba4 Sr4 Fe4 Bi4 O24'
_cell_volume 573.92385402
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe10 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.25604877 1.0
O O17 1 0.00000000 0.00000000 0.74395123 1.0
O O18 1 0.00000000 0.75604877 0.50000000 1.0
O O19 1 0.00000000 0.24395123 0.50000000 1.0
O O20 1 0.74395123 0.00000000 0.00000000 1.0
O O21 1 0.75604877 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75604877 1.0
O O23 1 0.00000000 0.50000000 0.24395123 1.0
O O24 1 0.00000000 0.25604877 0.00000000 1.0
O O25 1 0.00000000 0.74395123 0.00000000 1.0
O O26 1 0.74395123 0.50000000 0.50000000 1.0
O O27 1 0.75604877 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75604877 1.0
O O29 1 0.50000000 0.00000000 0.24395123 1.0
O O30 1 0.50000000 0.75604877 0.00000000 1.0
O O31 1 0.50000000 0.24395123 0.00000000 1.0
O O32 1 0.24395123 0.00000000 0.50000000 1.0
O O33 1 0.25604877 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25604877 1.0
O O35 1 0.50000000 0.50000000 0.74395123 1.0
O O36 1 0.50000000 0.25604877 0.50000000 1.0
O O37 1 0.50000000 0.74395123 0.50000000 1.0
O O38 1 0.24395123 0.50000000 0.00000000 1.0
O O39 1 0.25604877 0.50000000 0.50000000 1.0
| [
[
5.089014939101018,
3.5984769729979744,
8.814432434999999
],
[
1.6963383130336722,
1.199492324332657,
2.938144145
],
[
3.3926766260673453,
2.398984648665316,
5.87628829
],
[
0,
0,
0
],
[
2.5650289901459664,
3.5694551602513584,
4.4427605338... | [
[
5.089014939101018,
0,
2.9381441450000003
],
[
1.6963383130336727,
4.797969297330632,
2.938144145
],
[
0,
0,
5.876288289999999
]
] | [
56,
38,
26,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.209427 | 0.0837 | 0.019073 | 216 | 216 | [
"Ba",
"Bi",
"Fe",
"O",
"Sr"
] |
mp-1103546 | mp-1103546 | Mn2ZnSe4 | # generated using pymatgen
data_Mn2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56783295
_cell_length_b 7.56783295
_cell_length_c 7.56783295
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2ZnSe4
_chemical_formula_sum 'Mn4 Zn2 Se8'
_cell_volume 306.47821796
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.12500000 0.62500000 0.62500000 1
Mn Mn1 1 0.62500000 0.12500000 0.62500000 1
Mn Mn2 1 0.62500000 0.62500000 0.12500000 1
Mn Mn3 1 0.62500000 0.62500000 0.62500000 1
Zn Zn4 1 0.25000000 0.25000000 0.25000000 1
Zn Zn5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.84793600 0.38402100 0.38402100 1
Se Se7 1 0.38402100 0.84793600 0.38402100 1
Se Se8 1 0.38402100 0.38402100 0.84793600 1
Se Se9 1 0.38402100 0.38402100 0.38402100 1
Se Se10 1 0.40206400 0.86597900 0.86597900 1
Se Se11 1 0.86597900 0.40206400 0.86597900 1
Se Se12 1 0.86597900 0.86597900 0.40206400 1
Se Se13 1 0.86597900 0.86597900 0.86597900 1
| # generated using pymatgen
data_Mn2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70253200
_cell_length_b 10.70253200
_cell_length_c 10.70253200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2ZnSe4
_chemical_formula_sum 'Mn16 Zn8 Se32'
_cell_volume 1225.91287036
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.37500000 0.62500000 0.87500000 1.0
Mn Mn1 1 0.37500000 0.37500000 0.12500000 1.0
Mn Mn2 1 0.12500000 0.87500000 0.87500000 1.0
Mn Mn3 1 0.12500000 0.12500000 0.12500000 1.0
Mn Mn4 1 0.37500000 0.12500000 0.37500000 1.0
Mn Mn5 1 0.37500000 0.87500000 0.62500000 1.0
Mn Mn6 1 0.12500000 0.37500000 0.37500000 1.0
Mn Mn7 1 0.12500000 0.62500000 0.62500000 1.0
Mn Mn8 1 0.87500000 0.62500000 0.37500000 1.0
Mn Mn9 1 0.87500000 0.37500000 0.62500000 1.0
Mn Mn10 1 0.62500000 0.87500000 0.37500000 1.0
Mn Mn11 1 0.62500000 0.12500000 0.62500000 1.0
Mn Mn12 1 0.87500000 0.12500000 0.87500000 1.0
Mn Mn13 1 0.87500000 0.87500000 0.12500000 1.0
Mn Mn14 1 0.62500000 0.37500000 0.87500000 1.0
Mn Mn15 1 0.62500000 0.62500000 0.12500000 1.0
Zn Zn16 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn17 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn18 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn19 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn20 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn21 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn22 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn23 1 0.00000000 0.50000000 0.00000000 1.0
Se Se24 1 0.11597867 0.88402133 0.11597867 1.0
Se Se25 1 0.11597867 0.11597867 0.88402133 1.0
Se Se26 1 0.38402133 0.61597867 0.11597867 1.0
Se Se27 1 0.38402133 0.38402133 0.88402133 1.0
Se Se28 1 0.13402133 0.36597867 0.13402133 1.0
Se Se29 1 0.13402133 0.13402133 0.36597867 1.0
Se Se30 1 0.36597867 0.13402133 0.13402133 1.0
Se Se31 1 0.36597867 0.36597867 0.36597867 1.0
Se Se32 1 0.11597867 0.38402133 0.61597867 1.0
Se Se33 1 0.11597867 0.61597867 0.38402133 1.0
Se Se34 1 0.38402133 0.11597867 0.61597867 1.0
Se Se35 1 0.38402133 0.88402133 0.38402133 1.0
Se Se36 1 0.13402133 0.86597867 0.63402133 1.0
Se Se37 1 0.13402133 0.63402133 0.86597867 1.0
Se Se38 1 0.36597867 0.63402133 0.63402133 1.0
Se Se39 1 0.36597867 0.86597867 0.86597867 1.0
Se Se40 1 0.61597867 0.88402133 0.61597867 1.0
Se Se41 1 0.61597867 0.11597867 0.38402133 1.0
Se Se42 1 0.88402133 0.61597867 0.61597867 1.0
Se Se43 1 0.88402133 0.38402133 0.38402133 1.0
Se Se44 1 0.63402133 0.36597867 0.63402133 1.0
Se Se45 1 0.63402133 0.13402133 0.86597867 1.0
Se Se46 1 0.86597867 0.13402133 0.63402133 1.0
Se Se47 1 0.86597867 0.36597867 0.86597867 1.0
Se Se48 1 0.61597867 0.38402133 0.11597867 1.0
Se Se49 1 0.61597867 0.61597867 0.88402133 1.0
Se Se50 1 0.88402133 0.11597867 0.11597867 1.0
Se Se51 1 0.88402133 0.88402133 0.88402133 1.0
Se Se52 1 0.63402133 0.86597867 0.13402133 1.0
Se Se53 1 0.63402133 0.63402133 0.36597867 1.0
Se Se54 1 0.86597867 0.63402133 0.13402133 1.0
Se Se55 1 0.86597867 0.86597867 0.36597867 1.0
| [
[
3.2769677931484633,
2.3171661482651964,
9.459791187499999
],
[
3.276967793148463,
2.3171661482651955,
5.675874712499998
],
[
4.3692903908646175,
5.40672101261879,
7.567832949999999
],
[
6.5539355862969275,
2.3171661482651964,
7.567832949999998
],
[
... | [
[
6.553935586296929,
0,
3.783916474999999
],
[
2.1846451954323083,
6.1791097287071866,
3.7839164750000003
],
[
0,
0,
7.567832949999999
]
] | [
25,
25,
25,
25,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.764153 | 0 | 0 | 227 | 227 | [
"Mn",
"Se",
"Zn"
] |
mp-1187518 | mp-1187518 | YbTcO3 | # generated using pymatgen
data_YbTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90307300
_cell_length_b 3.90307300
_cell_length_c 3.90307300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTcO3
_chemical_formula_sum 'Yb1 Tc1 O3'
_cell_volume 59.45933151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Tc Tc1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_YbTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90307300
_cell_length_b 3.90307300
_cell_length_c 3.90307300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTcO3
_chemical_formula_sum 'Yb1 Tc1 O3'
_cell_volume 59.45933151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.9515364999999998,
1.9515365,
1.9515365000000002
],
[
1.9515364999999998,
1.9515365,
2.389942928144229e-16
],
[
1.9515365,
0,
1.9515365000000002
],
[
-1.1949714640721144e-16,
1.9515365,
1.9515365000000002
]
] | [
[
3.903073,
0,
2.389942928144229e-16
],
[
-2.389942928144229e-16,
3.903073,
2.389942928144229e-16
],
[
0,
0,
3.903073
]
] | [
70,
43,
8,
8,
8
] | [
1,
1,
1
] | -2.50788 | 0 | 0.074027 | 221 | 221 | [
"O",
"Tc",
"Yb"
] |
mp-1187523 | mp-1187523 | Th2SbTe | # generated using pymatgen
data_Th2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44871737
_cell_length_b 5.44871737
_cell_length_c 5.44871737
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2SbTe
_chemical_formula_sum 'Th2 Sb1 Te1'
_cell_volume 114.38467577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.25000000 0.25000000 0.25000000 1
Th Th1 1 0.75000000 0.75000000 0.75000000 1
Sb Sb2 1 0.50000000 0.50000000 0.50000000 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Th2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70565000
_cell_length_b 7.70565000
_cell_length_c 7.70565000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2SbTe
_chemical_formula_sum 'Th8 Sb4 Te4'
_cell_volume 457.53870348
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.75000000 0.25000000 0.75000000 1.0
Th Th1 1 0.75000000 0.25000000 0.25000000 1.0
Th Th2 1 0.75000000 0.75000000 0.25000000 1.0
Th Th3 1 0.75000000 0.75000000 0.75000000 1.0
Th Th4 1 0.25000000 0.25000000 0.25000000 1.0
Th Th5 1 0.25000000 0.25000000 0.75000000 1.0
Th Th6 1 0.25000000 0.75000000 0.75000000 1.0
Th Th7 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.00000000 0.00000000 1.0
Te Te12 1 0.00000000 0.00000000 0.00000000 1.0
Te Te13 1 0.00000000 0.50000000 0.50000000 1.0
Te Te14 1 0.50000000 0.00000000 0.50000000 1.0
Te Te15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.718727660461535,
3.336644327284883,
8.173076054999997
],
[
1.5729092201538462,
1.1122147757616263,
2.7243586849999994
],
[
3.1458184403076896,
2.224429551523255,
5.448717369999999
],
[
0,
0,
0
]
] | [
[
4.718727660461535,
0,
2.7243586849999994
],
[
1.5729092201538437,
4.448859103046511,
2.724358684999999
],
[
0,
0,
5.448717369999999
]
] | [
90,
90,
51,
52
] | [
1,
1,
1
] | -1.099128 | 0 | 0.056184 | 225 | 225 | [
"Sb",
"Te",
"Th"
] |
mp-778509 | mp-778509 | LiVF3 | # generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17580300
_cell_length_b 6.17580300
_cell_length_c 6.17580300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF3
_chemical_formula_sum 'Li4 V4 F12'
_cell_volume 235.54847800
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.08610200 0.08610200 0.08610200 1
Li Li1 1 0.41389800 0.91389800 0.58610200 1
Li Li2 1 0.58610200 0.41389800 0.91389800 1
Li Li3 1 0.91389800 0.58610200 0.41389800 1
V V4 1 0.15067300 0.65067300 0.84932700 1
V V5 1 0.34932700 0.34932700 0.34932700 1
V V6 1 0.65067300 0.84932700 0.15067300 1
V V7 1 0.84932700 0.15067300 0.65067300 1
F F8 1 0.01539000 0.25656800 0.37060600 1
F F9 1 0.12939400 0.98461000 0.75656800 1
F F10 1 0.25656800 0.37060600 0.01539000 1
F F11 1 0.24343200 0.62939400 0.51539000 1
F F12 1 0.37060600 0.01539000 0.25656800 1
F F13 1 0.48461000 0.74343200 0.87060600 1
F F14 1 0.51539000 0.24343200 0.62939400 1
F F15 1 0.62939400 0.51539000 0.24343200 1
F F16 1 0.75656800 0.12939400 0.98461000 1
F F17 1 0.74343200 0.87060600 0.48461000 1
F F18 1 0.87060600 0.48461000 0.74343200 1
F F19 1 0.98461000 0.75656800 0.12939400 1
| # generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17580300
_cell_length_b 6.17580300
_cell_length_c 6.17580300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF3
_chemical_formula_sum 'Li4 V4 F12'
_cell_volume 235.54847800
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.08610200 0.08610200 0.08610200 1.0
Li Li1 1 0.41389800 0.91389800 0.58610200 1.0
Li Li2 1 0.58610200 0.41389800 0.91389800 1.0
Li Li3 1 0.91389800 0.58610200 0.41389800 1.0
V V4 1 0.15067300 0.65067300 0.84932700 1.0
V V5 1 0.34932700 0.34932700 0.34932700 1.0
V V6 1 0.65067300 0.84932700 0.15067300 1.0
V V7 1 0.84932700 0.15067300 0.65067300 1.0
F F8 1 0.01539000 0.25656800 0.37060600 1.0
F F9 1 0.12939400 0.98461000 0.75656800 1.0
F F10 1 0.25656800 0.37060600 0.01539000 1.0
F F11 1 0.24343200 0.62939400 0.51539000 1.0
F F12 1 0.37060600 0.01539000 0.25656800 1.0
F F13 1 0.48461000 0.74343200 0.87060600 1.0
F F14 1 0.51539000 0.24343200 0.62939400 1.0
F F15 1 0.62939400 0.51539000 0.24343200 1.0
F F16 1 0.75656800 0.12939400 0.98461000 1.0
F F17 1 0.74343200 0.87060600 0.48461000 1.0
F F18 1 0.87060600 0.48461000 0.74343200 1.0
F F19 1 0.98461000 0.75656800 0.12939400 1.0
| [
[
0.531748989906,
0.531748989906,
0.5317489899060001
],
[
2.5561525100939995,
5.644054010094,
3.6196504899060007
],
[
3.6196504899060002,
2.556152510094,
5.644054010094001
],
[
5.644054010094,
3.6196504899060002,
2.5561525100940004
],
[
0.930526765... | [
[
6.175803,
0,
3.7815886880573107e-16
],
[
-3.7815886880573107e-16,
6.175803,
3.7815886880573107e-16
],
[
0,
0,
6.175803
]
] | [
3,
3,
3,
3,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.99519 | 2.6114 | 0.071159 | 198 | 198 | [
"F",
"Li",
"V"
] |
mp-510041 | mp-510041 | Hf2Ni2Sn | # generated using pymatgen
data_Hf2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06883100
_cell_length_b 7.06883100
_cell_length_c 6.78695200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ni2Sn
_chemical_formula_sum 'Hf8 Ni8 Sn4'
_cell_volume 339.13294029
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.18086500 0.18086500 0.00000000 1
Hf Hf1 1 0.68086500 0.31913500 0.50000000 1
Hf Hf2 1 0.31913500 0.68086500 0.50000000 1
Hf Hf3 1 0.81913500 0.81913500 0.00000000 1
Hf Hf4 1 0.65232300 0.34767700 0.00000000 1
Hf Hf5 1 0.84767700 0.84767700 0.50000000 1
Hf Hf6 1 0.15232300 0.15232300 0.50000000 1
Hf Hf7 1 0.34767700 0.65232300 0.00000000 1
Ni Ni8 1 0.37373800 0.37373800 0.28440100 1
Ni Ni9 1 0.87373800 0.12626200 0.78440100 1
Ni Ni10 1 0.12626200 0.87373800 0.78440100 1
Ni Ni11 1 0.62626200 0.62626200 0.28440100 1
Ni Ni12 1 0.12626200 0.87373800 0.21559900 1
Ni Ni13 1 0.87373800 0.12626200 0.21559900 1
Ni Ni14 1 0.37373800 0.37373800 0.71559900 1
Ni Ni15 1 0.62626200 0.62626200 0.71559900 1
Sn Sn16 1 0.50000000 0.00000000 0.25000000 1
Sn Sn17 1 0.50000000 0.00000000 0.75000000 1
Sn Sn18 1 0.00000000 0.50000000 0.25000000 1
Sn Sn19 1 0.00000000 0.50000000 0.75000000 1
| # generated using pymatgen
data_Hf2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06883100
_cell_length_b 7.06883100
_cell_length_c 6.78695200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ni2Sn
_chemical_formula_sum 'Hf8 Ni8 Sn4'
_cell_volume 339.13294029
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.18086500 0.18086500 0.00000000 1.0
Hf Hf1 1 0.31913500 0.68086500 0.50000000 1.0
Hf Hf2 1 0.68086500 0.31913500 0.50000000 1.0
Hf Hf3 1 0.81913500 0.81913500 0.00000000 1.0
Hf Hf4 1 0.34767700 0.65232300 0.00000000 1.0
Hf Hf5 1 0.84767700 0.84767700 0.50000000 1.0
Hf Hf6 1 0.15232300 0.15232300 0.50000000 1.0
Hf Hf7 1 0.65232300 0.34767700 0.00000000 1.0
Ni Ni8 1 0.37373800 0.37373800 0.28440100 1.0
Ni Ni9 1 0.12626200 0.87373800 0.78440100 1.0
Ni Ni10 1 0.87373800 0.12626200 0.78440100 1.0
Ni Ni11 1 0.62626200 0.62626200 0.28440100 1.0
Ni Ni12 1 0.87373800 0.12626200 0.21559900 1.0
Ni Ni13 1 0.12626200 0.87373800 0.21559900 1.0
Ni Ni14 1 0.37373800 0.37373800 0.71559900 1.0
Ni Ni15 1 0.62626200 0.62626200 0.71559900 1.0
Sn Sn16 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn17 1 0.00000000 0.50000000 0.75000000 1.0
Sn Sn18 1 0.50000000 0.00000000 0.25000000 1.0
Sn Sn19 1 0.50000000 0.00000000 0.75000000 1.0
| [
[
6.786952,
1.2785041188150001,
1.2785041188150008
],
[
3.3934759999999993,
4.812919618815001,
2.255911381185001
],
[
3.3934759999999997,
2.2559113811850007,
4.812919618815002
],
[
6.786952,
5.790326881185001,
5.790326881185002
],
[
6.786952,
4... | [
[
6.786952,
0,
4.155809521383364e-16
],
[
-4.3284106289317923e-16,
7.068831,
4.3284106289317923e-16
],
[
0,
0,
7.068831
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.575111 | 0 | 0.010986 | 136 | 136 | [
"Hf",
"Ni",
"Sn"
] |
mp-1215599 | mp-1215599 | Zn2Cr3GaSe8 | # generated using pymatgen
data_Zn2Cr3GaSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54274038
_cell_length_b 7.54274038
_cell_length_c 7.54274034
_cell_angle_alpha 59.90957100
_cell_angle_beta 59.90957100
_cell_angle_gamma 59.90956784
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Cr3GaSe8
_chemical_formula_sum 'Zn2 Cr3 Ga1 Se8'
_cell_volume 302.81726695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.12445100 0.12445100 0.12445100 1
Zn Zn1 1 0.87554900 0.87554900 0.87554900 1
Cr Cr2 1 0.00000000 0.50000000 0.50000000 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
Cr Cr4 1 0.50000000 0.00000000 0.50000000 1
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1
Se Se6 1 0.26047000 0.26047000 0.26047000 1
Se Se7 1 0.72027300 0.25663600 0.25663600 1
Se Se8 1 0.25663600 0.25663600 0.72027300 1
Se Se9 1 0.25663600 0.72027300 0.25663600 1
Se Se10 1 0.73953000 0.73953000 0.73953000 1
Se Se11 1 0.27972700 0.74336400 0.74336400 1
Se Se12 1 0.74336400 0.74336400 0.27972700 1
Se Se13 1 0.74336400 0.27972700 0.74336400 1
| # generated using pymatgen
data_Zn2Cr3GaSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53242817
_cell_length_b 7.53242817
_cell_length_c 18.48848196
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Cr3GaSe8
_chemical_formula_sum 'Zn6 Cr9 Ga3 Se24'
_cell_volume 908.45178642
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333333 0.66666667 0.79111767 1.0
Zn Zn1 1 0.00000000 0.00000000 0.87554900 1.0
Zn Zn2 1 0.00000000 0.00000000 0.12445100 1.0
Zn Zn3 1 0.66666667 0.33333333 0.20888233 1.0
Zn Zn4 1 0.66666667 0.33333333 0.45778433 1.0
Zn Zn5 1 0.33333333 0.66666667 0.54221567 1.0
Cr Cr6 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr8 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr9 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr10 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr11 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr12 1 0.33333333 0.16666667 0.66666667 1.0
Cr Cr13 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr14 1 0.83333333 0.16666667 0.66666667 1.0
Ga Ga15 1 0.66666667 0.33333333 0.83333333 1.0
Ga Ga16 1 0.33333333 0.66666667 0.16666667 1.0
Ga Ga17 1 1.00000000 1.00000000 0.50000000 1.0
Se Se18 1 0.33333333 0.66666667 0.92713667 1.0
Se Se19 1 0.97575800 0.48787900 0.74451500 1.0
Se Se20 1 0.51212100 0.02424200 0.74451500 1.0
Se Se21 1 0.51212100 0.48787900 0.74451500 1.0
Se Se22 1 0.00000000 0.00000000 0.73953000 1.0
Se Se23 1 0.35757533 0.17878767 0.92215167 1.0
Se Se24 1 0.82121233 0.64242467 0.92215167 1.0
Se Se25 1 0.82121233 0.17878767 0.92215167 1.0
Se Se26 1 0.00000000 0.00000000 0.26047000 1.0
Se Se27 1 0.64242467 0.82121233 0.07784833 1.0
Se Se28 1 0.17878767 0.35757533 0.07784833 1.0
Se Se29 1 0.17878767 0.82121233 0.07784833 1.0
Se Se30 1 0.66666667 0.33333333 0.07286333 1.0
Se Se31 1 0.02424200 0.51212100 0.25548500 1.0
Se Se32 1 0.48787900 0.97575800 0.25548500 1.0
Se Se33 1 0.48787900 0.51212100 0.25548500 1.0
Se Se34 1 0.66666667 0.33333333 0.59380333 1.0
Se Se35 1 0.30909133 0.15454567 0.41118167 1.0
Se Se36 1 0.84545433 0.69090867 0.41118167 1.0
Se Se37 1 0.84545433 0.15454567 0.41118167 1.0
Se Se38 1 0.33333333 0.66666667 0.40619667 1.0
Se Se39 1 0.69090867 0.84545433 0.58881833 1.0
Se Se40 1 0.15454567 0.30909133 0.58881833 1.0
Se Se41 1 0.15454567 0.84545433 0.58881833 1.0
| [
[
1.0834229552511512,
0.7655728752208889,
5.662772250915135
],
[
7.622195764173774,
5.386027957403107,
9.402098446214625
],
[
5.442496540687694,
6.151600832623996,
5.641597767847321
],
[
4.352809359712462,
3.075800416311998,
3.7610651785648805
],
[
... | [
[
6.52624435747446,
0,
3.7610651785648805
],
[
2.179374361950464,
6.151600832623996,
3.7610651785648805
],
[
0,
0,
7.54274034
]
] | [
30,
30,
24,
24,
24,
31,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.844574 | 0.4508 | 0.032955 | 166 | 166 | [
"Cr",
"Ga",
"Se",
"Zn"
] |
mp-11029 | mp-11029 | Y(Al2Cu)4 | # generated using pymatgen
data_Y(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73442558
_cell_length_b 6.73442558
_cell_length_c 6.73442558
_cell_angle_alpha 98.37078493
_cell_angle_beta 98.37078493
_cell_angle_gamma 135.14084336
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(Al2Cu)4
_chemical_formula_sum 'Y1 Al8 Cu4'
_cell_volume 199.13726436
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.34807200 0.34807200 1
Al Al2 1 0.65192800 0.00000000 0.65192800 1
Al Al3 1 0.34807200 0.00000000 0.34807200 1
Al Al4 1 0.00000000 0.65192800 0.65192800 1
Al Al5 1 0.50000000 0.28087700 0.78087700 1
Al Al6 1 0.71912300 0.50000000 0.21912300 1
Al Al7 1 0.28087700 0.50000000 0.78087700 1
Al Al8 1 0.50000000 0.71912300 0.21912300 1
Cu Cu9 1 0.00000000 0.50000000 0.00000000 1
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1
Cu Cu11 1 0.50000000 0.50000000 0.50000000 1
Cu Cu12 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Y(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80342400
_cell_length_b 8.80342400
_cell_length_c 5.13900800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(Al2Cu)4
_chemical_formula_sum 'Y2 Al16 Cu8'
_cell_volume 398.27452904
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.84807200 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.65192800 0.00000000 1.0
Al Al4 1 0.00000000 0.34807200 0.00000000 1.0
Al Al5 1 0.15192800 0.50000000 0.50000000 1.0
Al Al6 1 0.28087700 0.50000000 0.00000000 1.0
Al Al7 1 0.00000000 0.21912300 0.50000000 1.0
Al Al8 1 0.00000000 0.78087700 0.50000000 1.0
Al Al9 1 0.71912300 0.50000000 0.00000000 1.0
Al Al10 1 0.34807200 0.00000000 0.00000000 1.0
Al Al11 1 0.50000000 0.15192800 0.50000000 1.0
Al Al12 1 0.50000000 0.84807200 0.50000000 1.0
Al Al13 1 0.65192800 0.00000000 0.00000000 1.0
Al Al14 1 0.78087700 0.00000000 0.50000000 1.0
Al Al15 1 0.50000000 0.71912300 0.00000000 1.0
Al Al16 1 0.50000000 0.28087700 0.00000000 1.0
Al Al17 1 0.21912300 0.00000000 0.50000000 1.0
Cu Cu18 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu19 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu20 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu22 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu23 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu24 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu25 1 0.75000000 0.25000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
0.8267123976689665,
2.1667345590511333,
4.731606251976762
],
[
3.2018313316497813,
4.058226250928219,
5.711994368301363
],
[
3.9235254703220046,
2.1667345590511333,
3.963595560684552
],
[
1.5484065365428246,
4.05822625092822,
... | [
[
4.750237867759995,
0,
1.9607762325659732
],
[
2.375118934211791,
6.224960809979354,
0.9803881164199427
],
[
0,
0,
6.73442558
]
] | [
39,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.311429 | 0 | 0 | 139 | 139 | [
"Y",
"Al",
"Cu"
] |
mp-1113008 | mp-1113008 | Cs2LiPrI6 | # generated using pymatgen
data_Cs2LiPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68857033
_cell_length_b 8.68857033
_cell_length_c 8.68857033
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiPrI6
_chemical_formula_sum 'Cs2 Li1 Pr1 I6'
_cell_volume 463.79916775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.74495800 0.25504200 0.25504200 1
I I5 1 0.25504200 0.25504200 0.74495800 1
I I6 1 0.25504200 0.74495800 0.74495800 1
I I7 1 0.25504200 0.74495800 0.25504200 1
I I8 1 0.74495800 0.25504200 0.74495800 1
I I9 1 0.74495800 0.74495800 0.25504200 1
| # generated using pymatgen
data_Cs2LiPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.28749400
_cell_length_b 12.28749400
_cell_length_c 12.28749400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiPrI6
_chemical_formula_sum 'Cs8 Li4 Pr4 I24'
_cell_volume 1855.19667022
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.25504200 0.00000000 1.0
I I17 1 0.75504200 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.74495800 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.75504200 1.0
I I20 1 0.00000000 0.50000000 0.24495800 1.0
I I21 1 0.74495800 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.75504200 0.50000000 1.0
I I23 1 0.75504200 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.24495800 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.25504200 1.0
I I26 1 0.00000000 0.00000000 0.74495800 1.0
I I27 1 0.74495800 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.25504200 0.50000000 1.0
I I29 1 0.25504200 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.74495800 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.25504200 1.0
I I32 1 0.50000000 0.50000000 0.74495800 1.0
I I33 1 0.24495800 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.75504200 0.00000000 1.0
I I35 1 0.25504200 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.24495800 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.75504200 1.0
I I38 1 0.50000000 0.00000000 0.24495800 1.0
I I39 1 0.24495800 0.50000000 0.00000000 1.0
| [
[
2.508174209449247,
1.7735469918987696,
4.3442851650000005
],
[
7.524522628347742,
5.3206409756963104,
13.032855494999998
],
[
5.016348418898496,
3.5470939837975393,
8.688570329999997
],
[
0,
0,
0
],
[
3.787553742901957,
5.284872079963695,
... | [
[
7.524522628347742,
0,
4.3442851650000005
],
[
2.508174209449247,
7.094187967595082,
4.344285165
],
[
0,
0,
8.688570329999997
]
] | [
55,
55,
3,
59,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.674614 | 2.9615 | 0 | 225 | 225 | [
"Cs",
"I",
"Li",
"Pr"
] |
mp-10765 | mp-10765 | Ho | # generated using pymatgen
data_Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52396847
_cell_length_b 3.52396847
_cell_length_c 3.52396847
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho
_chemical_formula_sum Ho1
_cell_volume 30.94432710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98364400
_cell_length_b 4.98364400
_cell_length_c 4.98364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho
_chemical_formula_sum Ho4
_cell_volume 123.77730868
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
]
] | [
[
3.05184621715538,
0,
1.7619842350000003
],
[
1.0172820723851266,
2.8773082070521085,
1.761984235
],
[
0,
0,
3.523968469999999
]
] | [
67
] | [
1,
1,
1
] | 0.023659 | 0 | 0.023659 | 225 | 225 | [
"Ho"
] |
mp-1080128 | mp-1080128 | SrMnSbF | # generated using pymatgen
data_SrMnSbF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45188500
_cell_length_b 4.45188500
_cell_length_c 9.60360000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMnSbF
_chemical_formula_sum 'Sr2 Mn2 Sb2 F2'
_cell_volume 190.33643792
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.86705300 1
Sr Sr1 1 0.50000000 0.00000000 0.13294700 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.00000000 0.50000000 0.31246100 1
Sb Sb5 1 0.50000000 0.00000000 0.68753900 1
F F6 1 0.50000000 0.50000000 0.00000000 1
F F7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_SrMnSbF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45188500
_cell_length_b 4.45188500
_cell_length_c 9.60360000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMnSbF
_chemical_formula_sum 'Sr2 Mn2 Sb2 F2'
_cell_volume 190.33643792
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.86705300 1.0
Sr Sr1 1 0.50000000 0.00000000 0.13294700 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.31246100 1.0
Sb Sb5 1 0.50000000 0.00000000 0.68753900 1.0
F F6 1 0.50000000 0.50000000 0.00000000 1.0
F F7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.3629966788555286e-16,
2.2259425,
8.326830190799999
],
[
2.2259425,
0,
1.2767698092000002
],
[
2.2259425,
2.2259425,
4.8018
],
[
0,
0,
4.8018
],
[
-1.3629966788555286e-16,
2.2259425,
3.0007504596
],
[
2.2259425,
0,
6.602... | [
[
4.451885,
0,
2.725993357711057e-16
],
[
-2.725993357711057e-16,
4.451885,
2.725993357711057e-16
],
[
0,
0,
9.6036
]
] | [
38,
38,
25,
25,
51,
51,
9,
9
] | [
1,
1,
1
] | -1.842116 | 0 | 0.046795 | 129 | 129 | [
"F",
"Mn",
"Sb",
"Sr"
] |
mp-558368 | mp-558368 | AgBi2S3Cl | # generated using pymatgen
data_AgBi2S3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02846300
_cell_length_b 7.85124200
_cell_length_c 10.91463812
_cell_angle_alpha 77.11916161
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBi2S3Cl
_chemical_formula_sum 'Ag2 Bi4 S6 Cl2'
_cell_volume 336.52594670
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.25000000 0.94114400 0.40631000 1
Ag Ag1 1 0.75000000 0.05885600 0.59369000 1
Bi Bi2 1 0.25000000 0.45917600 0.34589400 1
Bi Bi3 1 0.75000000 0.54082400 0.65410600 1
Bi Bi4 1 0.75000000 0.18700400 0.07288700 1
Bi Bi5 1 0.25000000 0.81299600 0.92711300 1
S S6 1 0.25000000 0.95950800 0.14583500 1
S S7 1 0.75000000 0.68224700 0.41359000 1
S S8 1 0.25000000 0.31775300 0.58641000 1
S S9 1 0.75000000 0.04049200 0.85416500 1
S S10 1 0.75000000 0.19995300 0.33819000 1
S S11 1 0.25000000 0.80004700 0.66181000 1
Cl Cl12 1 0.25000000 0.40430300 0.89794400 1
Cl Cl13 1 0.75000000 0.59569700 0.10205600 1
| # generated using pymatgen
data_AgBi2S3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85124200
_cell_length_b 4.02846300
_cell_length_c 10.91463812
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.88083839
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBi2S3Cl
_chemical_formula_sum 'Ag2 Bi4 S6 Cl2'
_cell_volume 336.52594684
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.94114400 0.25000000 0.59369000 1.0
Ag Ag1 1 0.05885600 0.75000000 0.40631000 1.0
Bi Bi2 1 0.45917600 0.25000000 0.65410600 1.0
Bi Bi3 1 0.54082400 0.75000000 0.34589400 1.0
Bi Bi4 1 0.18700400 0.75000000 0.92711300 1.0
Bi Bi5 1 0.81299600 0.25000000 0.07288700 1.0
S S6 1 0.95950800 0.25000000 0.85416500 1.0
S S7 1 0.68224700 0.75000000 0.58641000 1.0
S S8 1 0.31775300 0.25000000 0.41359000 1.0
S S9 1 0.04049200 0.75000000 0.14583500 1.0
S S10 1 0.19995300 0.75000000 0.66181000 1.0
S S11 1 0.80004700 0.25000000 0.33819000 1.0
Cl Cl12 1 0.40430300 0.25000000 0.10205600 1.0
Cl Cl13 1 0.59569700 0.75000000 0.89794400 1.0
| [
[
3.0213472500000003,
0.45046450694185636,
4.331715010359753
],
[
1.0071157499999996,
7.203207284240966,
4.832691966214809
],
[
3.02134725,
4.139289392794659,
2.8287408299673604
],
[
1.0071157499999999,
3.514382398388164,
6.3356661466072
],
[
1.007... | [
[
4.028463,
0,
2.4667221592167724e-16
],
[
-4.686522330398217e-16,
7.6536717911828225,
-1.7502311434254383
],
[
0,
0,
10.91463812
]
] | [
47,
47,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
17,
17
] | [
1,
1,
1
] | -0.709232 | 0.9612 | 0.007642 | 11 | 11 | [
"Ag",
"Bi",
"Cl",
"S"
] |
mp-1071293 | mp-1071293 | CsMnAs | # generated using pymatgen
data_CsMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49959300
_cell_length_b 4.49959300
_cell_length_c 9.03108800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnAs
_chemical_formula_sum 'Cs2 Mn2 As2'
_cell_volume 182.84645262
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.66009800 1
Cs Cs1 1 0.50000000 0.00000000 0.33990200 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
As As4 1 0.00000000 0.50000000 0.14757500 1
As As5 1 0.50000000 0.00000000 0.85242500 1
| # generated using pymatgen
data_CsMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49959300
_cell_length_b 4.49959300
_cell_length_c 9.03108800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnAs
_chemical_formula_sum 'Cs2 Mn2 As2'
_cell_volume 182.84645262
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.66009800 1.0
Cs Cs1 1 0.50000000 0.00000000 0.33990200 1.0
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
As As4 1 0.00000000 0.50000000 0.14757500 1.0
As As5 1 0.50000000 0.00000000 0.85242500 1.0
| [
[
-1.3776030412289592e-16,
2.2497965,
5.961403126624
],
[
2.2497965,
0,
3.069684873376
],
[
2.2497965,
2.2497965,
2.7552060824579184e-16
],
[
0,
0,
0
],
[
-1.3776030412289592e-16,
2.2497965,
1.3327628116000003
],
[
2.2497965,
0,... | [
[
4.499593,
0,
2.7552060824579184e-16
],
[
-2.7552060824579184e-16,
4.499593,
2.7552060824579184e-16
],
[
0,
0,
9.031088
]
] | [
55,
55,
25,
25,
33,
33
] | [
1,
1,
1
] | -0.199419 | 0 | 0.055583 | 129 | 129 | [
"As",
"Cs",
"Mn"
] |
mp-22529 | mp-22529 | SrInAu | # generated using pymatgen
data_SrInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85744000
_cell_length_b 7.77782700
_cell_length_c 8.62702400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrInAu
_chemical_formula_sum 'Sr4 In4 Au4'
_cell_volume 325.93179624
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.97738000 0.68529300 1
Sr Sr1 1 0.25000000 0.02262000 0.31470700 1
Sr Sr2 1 0.75000000 0.47738000 0.81470700 1
Sr Sr3 1 0.25000000 0.52262000 0.18529300 1
In In4 1 0.75000000 0.34204300 0.43209800 1
In In5 1 0.25000000 0.15795700 0.93209800 1
In In6 1 0.25000000 0.65795700 0.56790200 1
In In7 1 0.75000000 0.84204300 0.06790200 1
Au Au8 1 0.25000000 0.78260900 0.88619200 1
Au Au9 1 0.25000000 0.28260900 0.61380800 1
Au Au10 1 0.75000000 0.71739100 0.38619200 1
Au Au11 1 0.75000000 0.21739100 0.11380800 1
| # generated using pymatgen
data_SrInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85744000
_cell_length_b 7.77782700
_cell_length_c 8.62702400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrInAu
_chemical_formula_sum 'Sr4 In4 Au4'
_cell_volume 325.93179624
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.97738000 0.31470700 1.0
Sr Sr1 1 0.25000000 0.02262000 0.68529300 1.0
Sr Sr2 1 0.75000000 0.47738000 0.18529300 1.0
Sr Sr3 1 0.25000000 0.52262000 0.81470700 1.0
In In4 1 0.75000000 0.34204300 0.56790200 1.0
In In5 1 0.25000000 0.15795700 0.06790200 1.0
In In6 1 0.25000000 0.65795700 0.43209800 1.0
In In7 1 0.75000000 0.84204300 0.93209800 1.0
Au Au8 1 0.25000000 0.78260900 0.11380800 1.0
Au Au9 1 0.25000000 0.28260900 0.38619200 1.0
Au Au10 1 0.75000000 0.71739100 0.61380800 1.0
Au Au11 1 0.75000000 0.21739100 0.88619200 1.0
| [
[
3.64308,
7.601892553260001,
5.912039158032002
],
[
1.21436,
0.17593444674000003,
2.7149848419680005
],
[
3.64308,
3.71297905326,
7.028496841968001
],
[
1.2143599999999999,
4.06484794674,
1.5985271580320006
],
[
3.6430800000000003,
2.660351280... | [
[
4.85744,
0,
2.97432417402516e-16
],
[
-4.762545469935931e-16,
7.777827,
4.762545469935931e-16
],
[
0,
0,
8.627024
]
] | [
38,
38,
38,
38,
49,
49,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.649082 | 0 | 0 | 62 | 62 | [
"Au",
"In",
"Sr"
] |
mp-1220289 | mp-1220289 | Nd3SOF5 | # generated using pymatgen
data_Nd3SOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84492700
_cell_length_b 9.73315100
_cell_length_c 9.77860444
_cell_angle_alpha 60.41328879
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3SOF5
_chemical_formula_sum 'Nd6 S2 O2 F10'
_cell_volume 318.23115689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.41664300 0.86726500 1
Nd Nd1 1 0.00000000 0.86808100 0.72752200 1
Nd Nd2 1 0.00000000 0.70151600 0.41493300 1
Nd Nd3 1 0.50000000 0.59477400 0.10490300 1
Nd Nd4 1 0.50000000 0.12304000 0.28552800 1
Nd Nd5 1 0.50000000 0.29564000 0.59658300 1
S S6 1 0.00000000 0.32859600 0.33270800 1
S S7 1 0.50000000 0.67345100 0.66158500 1
O O8 1 0.00000000 0.43603500 0.61267000 1
O O9 1 0.00000000 0.61618200 0.94845700 1
F F10 1 0.00000000 0.15997800 0.12027000 1
F F11 1 0.00000000 0.11307200 0.72603400 1
F F12 1 0.00000000 0.72383100 0.16283100 1
F F13 1 0.50000000 0.85399400 0.88120200 1
F F14 1 0.50000000 0.87827000 0.28514000 1
F F15 1 0.50000000 0.27286900 0.85056300 1
F F16 1 0.00000000 0.95250600 0.43302400 1
F F17 1 0.50000000 0.56946600 0.37442800 1
F F18 1 0.50000000 0.37729700 0.04729000 1
F F19 1 0.50000000 0.04476000 0.56706500 1
| # generated using pymatgen
data_Nd3SOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73315100
_cell_length_b 3.84492700
_cell_length_c 9.77860444
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.58671121
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3SOF5
_chemical_formula_sum 'Nd6 S2 O2 F10'
_cell_volume 318.23115693
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.58335700 0.00000000 0.86726500 1.0
Nd Nd1 1 0.13191900 0.00000000 0.72752200 1.0
Nd Nd2 1 0.29848400 0.00000000 0.41493300 1.0
Nd Nd3 1 0.40522600 0.50000000 0.10490300 1.0
Nd Nd4 1 0.87696000 0.50000000 0.28552800 1.0
Nd Nd5 1 0.70436000 0.50000000 0.59658300 1.0
S S6 1 0.67140400 0.00000000 0.33270800 1.0
S S7 1 0.32654900 0.50000000 0.66158500 1.0
O O8 1 0.56396500 0.00000000 0.61267000 1.0
O O9 1 0.38381800 0.00000000 0.94845700 1.0
F F10 1 0.84002200 0.00000000 0.12027000 1.0
F F11 1 0.88692800 0.00000000 0.72603400 1.0
F F12 1 0.27616900 0.00000000 0.16283100 1.0
F F13 1 0.14600600 0.50000000 0.88120200 1.0
F F14 1 0.12173000 0.50000000 0.28514000 1.0
F F15 1 0.72713100 0.50000000 0.85056300 1.0
F F16 1 0.04749400 0.00000000 0.43302400 1.0
F F17 1 0.43053400 0.50000000 0.37442800 1.0
F F18 1 0.62270300 0.50000000 0.04729000 1.0
F F19 1 0.95524000 0.50000000 0.56706500 1.0
| [
[
3.8449269999999998,
4.937557133505835,
5.67723308984809
],
[
3.844927,
1.11656772695786,
6.480193605880111
],
[
-1.5469619531617612e-16,
2.526380592737133,
2.6230566950236898
],
[
1.9224634999999999,
3.429849178088264,
-0.9215684981013152
],
[
1.... | [
[
3.844927,
0,
2.3543387717526176e-16
],
[
-5.182729905662486e-16,
8.464040259233771,
-4.8056478105319895
],
[
0,
0,
9.77860444
]
] | [
60,
60,
60,
60,
60,
60,
16,
16,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.020245 | 3.463 | 0.03092 | 6 | 6 | [
"F",
"Nd",
"O",
"S"
] |
mp-11116 | mp-11116 | CsYCdSe3 | # generated using pymatgen
data_CsYCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46932576
_cell_length_b 8.46932576
_cell_length_c 11.22843500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.52977012
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsYCdSe3
_chemical_formula_sum 'Cs2 Y2 Cd2 Se6'
_cell_volume 396.23847646
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.74418400 0.25581600 0.25000000 1
Cs Cs1 1 0.25581600 0.74418400 0.75000000 1
Y Y2 1 0.00000000 0.00000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
Cd Cd4 1 0.46057500 0.53942500 0.25000000 1
Cd Cd5 1 0.53942500 0.46057500 0.75000000 1
Se Se6 1 0.06042600 0.93957400 0.25000000 1
Se Se7 1 0.93957400 0.06042600 0.75000000 1
Se Se8 1 0.61684100 0.38315900 0.54533200 1
Se Se9 1 0.61684100 0.38315900 0.95466800 1
Se Se10 1 0.38315900 0.61684100 0.04533200 1
Se Se11 1 0.38315900 0.61684100 0.45466800 1
| # generated using pymatgen
data_CsYCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30835800
_cell_length_b 16.38157400
_cell_length_c 11.22843500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsYCdSe3
_chemical_formula_sum 'Cs4 Y4 Cd4 Se12'
_cell_volume 792.47695268
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.25581600 0.75000000 1.0
Cs Cs1 1 0.50000000 0.24418400 0.25000000 1.0
Cs Cs2 1 0.50000000 0.75581600 0.75000000 1.0
Cs Cs3 1 0.00000000 0.74418400 0.25000000 1.0
Y Y4 1 0.00000000 0.00000000 0.50000000 1.0
Y Y5 1 0.00000000 0.00000000 0.00000000 1.0
Y Y6 1 0.50000000 0.50000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.50000000 0.03942500 0.75000000 1.0
Cd Cd9 1 0.00000000 0.46057500 0.25000000 1.0
Cd Cd10 1 0.00000000 0.53942500 0.75000000 1.0
Cd Cd11 1 0.50000000 0.96057500 0.25000000 1.0
Se Se12 1 0.50000000 0.43957400 0.75000000 1.0
Se Se13 1 0.00000000 0.06042600 0.25000000 1.0
Se Se14 1 0.00000000 0.38315900 0.45466800 1.0
Se Se15 1 0.00000000 0.38315900 0.04533200 1.0
Se Se16 1 0.50000000 0.11684100 0.95466800 1.0
Se Se17 1 0.50000000 0.11684100 0.54533200 1.0
Se Se18 1 0.00000000 0.93957400 0.75000000 1.0
Se Se19 1 0.50000000 0.56042600 0.25000000 1.0
Se Se20 1 0.50000000 0.88315900 0.45466800 1.0
Se Se21 1 0.50000000 0.88315900 0.04533200 1.0
Se Se22 1 0.00000000 0.61684100 0.95466800 1.0
Se Se23 1 0.00000000 0.61684100 0.54533200 1.0
| [
[
-6.192422611001545e-16,
4.1906687339922595,
8.42132625
],
[
2.15417899956653,
4.000118265242071,
2.807108750000001
],
[
0,
0,
5.6142175
],
[
0,
0,
0
],
[
2.1541789995665304,
0.6458435548896272,
8.42132625
],
[
-2.007929049378904e-... | [
[
4.308357999133062,
0,
1.220458491454059e-15
],
[
-2.154178999566533,
8.19078699923433,
5.185966341460112e-16
],
[
0,
0,
11.228435
]
] | [
55,
55,
39,
39,
48,
48,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.596011 | 2.0858 | 0 | 63 | 63 | [
"Cd",
"Cs",
"Se",
"Y"
] |
mp-1219909 | mp-1219909 | Pr2In3Cu | # generated using pymatgen
data_Pr2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85523300
_cell_length_b 4.83933378
_cell_length_c 8.42356317
_cell_angle_alpha 89.99968063
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2In3Cu
_chemical_formula_sum 'Pr2 In3 Cu1'
_cell_volume 157.15639037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.99998600 0.00659100 1
Pr Pr1 1 0.00000000 0.49998200 0.49551200 1
In In2 1 0.50000000 0.49998800 0.83688000 1
In In3 1 0.50000000 0.49997800 0.18239300 1
In In4 1 0.50000000 0.99989500 0.64812700 1
Cu Cu5 1 0.50000000 0.99997100 0.33049800 1
| # generated using pymatgen
data_Pr2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85523300
_cell_length_b 4.83933378
_cell_length_c 8.42356317
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2In3Cu
_chemical_formula_sum 'Pr2 In3 Cu1'
_cell_volume 157.15639040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.00659100 1.0
Pr Pr1 1 0.00000000 0.00000000 0.49551200 1.0
In In2 1 0.50000000 0.00000000 0.83688000 1.0
In In3 1 0.50000000 0.00000000 0.18239300 1.0
In In4 1 0.50000000 0.50000000 0.64812700 1.0
Cu Cu5 1 0.50000000 0.50000000 0.33049800 1.0
| [
[
-2.9631958264729313e-16,
4.839266029251902,
0.05554667920315006
],
[
-1.4815653176260358e-16,
2.4195797819543716,
4.173990120371158
],
[
1.9276164999999998,
2.419608817957051,
7.049525032749566
],
[
1.9276164999999998,
2.419560424619252,
1.53641244403602... | [
[
3.855233,
0,
2.360649376708624e-16
],
[
-2.9632373117952964e-16,
4.839333779924821,
0.000026974727326248517
],
[
0,
0,
8.42356317
]
] | [
59,
59,
49,
49,
49,
29
] | [
1,
1,
1
] | -0.406941 | 0 | 0.035282 | 25 | 25 | [
"Cu",
"In",
"Pr"
] |
mp-1184363 | mp-1184363 | ErLuRu2 | # generated using pymatgen
data_ErLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74692237
_cell_length_b 4.74692237
_cell_length_c 4.74692237
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErLuRu2
_chemical_formula_sum 'Er1 Lu1 Ru2'
_cell_volume 75.63475273
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ErLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71316200
_cell_length_b 6.71316200
_cell_length_c 6.71316200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErLuRu2
_chemical_formula_sum 'Er4 Lu4 Ru8'
_cell_volume 302.53901026
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.7406369081417568,
1.9379229425171687,
4.74692237
],
[
1.3703184540708782,
0.9689614712585837,
2.3734611849999996
],
[
4.110955362212636,
2.906884413775754,
7.120383555
]
] | [
[
4.110955362212636,
0,
2.373461185
],
[
1.3703184540708784,
3.8758458850343382,
2.3734611850000005
],
[
0,
0,
4.74692237
]
] | [
68,
71,
44,
44
] | [
1,
1,
1
] | -0.427084 | 0 | 0 | 225 | 225 | [
"Er",
"Lu",
"Ru"
] |
mp-1056351 | mp-1056351 | Mg | # generated using pymatgen
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09107835
_cell_length_b 3.09107835
_cell_length_c 3.09107835
_cell_angle_alpha 107.61582054
_cell_angle_beta 107.61582054
_cell_angle_gamma 113.24937604
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg
_chemical_formula_sum Mg1
_cell_volume 22.66102636
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65052800
_cell_length_b 3.65052800
_cell_length_c 3.40093400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg
_chemical_formula_sum Mg2
_cell_volume 45.32205278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
]
] | [
[
2.9461288485236645,
0,
-0.9354625452086685
],
[
-1.577215300676683,
2.48838644257419,
-0.9354625452486329
],
[
0,
0,
3.09107835
]
] | [
12
] | [
1,
1,
1
] | 0.028723 | 0 | 0.028723 | 139 | 139 | [
"Mg"
] |
mp-1218273 | mp-1218273 | SrCuGe | # generated using pymatgen
data_SrCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22237251
_cell_length_b 4.22237251
_cell_length_c 4.57991400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000792
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuGe
_chemical_formula_sum 'Sr1 Cu1 Ge1'
_cell_volume 70.71328451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666700 0.33333300 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
Ge Ge2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_SrCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22237251
_cell_length_b 4.22237251
_cell_length_c 4.57991400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuGe
_chemical_formula_sum 'Sr1 Cu1 Ge1'
_cell_volume 70.71329030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
1.2623674698996532e-15,
2.4377880025438494,
4.5799140000000005
],
[
0,
0,
2.289957
],
[
2.1111860022682882,
1.2188940012719245,
2.2899570000000007
]
] | [
[
4.222372004536575,
0,
1.1961006416020918e-15
],
[
-2.1111860022682865,
3.6566820038157744,
2.5854574895896374e-16
],
[
0,
0,
4.579914
]
] | [
38,
29,
32
] | [
1,
1,
1
] | -0.405504 | 0 | 0.008165 | 187 | 187 | [
"Cu",
"Ge",
"Sr"
] |
mp-1226676 | mp-1226676 | CeGa2Cu3 | # generated using pymatgen
data_CeGa2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17040155
_cell_length_b 5.17040155
_cell_length_c 4.19380000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.43720877
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa2Cu3
_chemical_formula_sum 'Ce1 Ga2 Cu3'
_cell_volume 98.58545568
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.16376400 0.83623600 0.00000000 1
Cu Cu4 1 0.83623600 0.16376400 0.00000000 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_CeGa2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29205000
_cell_length_b 8.88405400
_cell_length_c 4.19380000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa2Cu3
_chemical_formula_sum 'Ce2 Ga4 Cu6'
_cell_volume 197.17091150
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga2 1 0.25000000 0.25000000 0.50000000 1.0
Ga Ga3 1 0.25000000 0.75000000 0.50000000 1.0
Ga Ga4 1 0.75000000 0.75000000 0.50000000 1.0
Ga Ga5 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.33623600 0.00000000 1.0
Cu Cu7 1 0.50000000 0.66376400 0.00000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu9 1 0.00000000 0.83623600 0.00000000 1.0
Cu Cu10 1 0.00000000 0.16376400 0.00000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-1.3919759135526453e-16,
2.273269181811105,
1.354140145262996
],
[
2.0969,
2.273269181811105,
-1.2310606297370046
],
[
2.0969,
0,
2.585200775
],
[
-2.3280407400912203e-16,
3.801979055041982,
-1.2121887941033078
],
[
4.1938,
0.7445593085802275... | [
[
4.1938,
0,
2.5679618731320853e-16
],
[
-2.783951827105292e-16,
4.54653836362221,
-2.4621212594740096
],
[
0,
0,
5.17040155
]
] | [
58,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | -0.341551 | 0 | 0 | 65 | 65 | [
"Ce",
"Cu",
"Ga"
] |
mp-980385 | mp-980385 | Tb3Er | # generated using pymatgen
data_Tb3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15908171
_cell_length_b 6.15908171
_cell_length_c 6.15908171
_cell_angle_alpha 131.94354361
_cell_angle_beta 131.94354361
_cell_angle_gamma 70.31820824
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Er
_chemical_formula_sum 'Tb3 Er1'
_cell_volume 126.68132034
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.25000000 0.50000000 1
Tb Tb1 1 0.25000000 0.75000000 0.50000000 1
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tb3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01579200
_cell_length_b 5.01579200
_cell_length_c 10.07079000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Er
_chemical_formula_sum 'Tb6 Er2'
_cell_volume 253.36264080
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.00000000 0.75000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.75000000 1.0
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb3 1 0.00000000 0.50000000 0.25000000 1.0
Tb Tb4 1 0.50000000 0.00000000 0.25000000 1.0
Tb Tb5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.00000000 0.00000000 0.00000000 1.0
Er Er7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.208230040694166,
1.1224377647818318,
1.0371771895278166
],
[
0.46239345509605345,
3.367313294345495,
1.0371771894716675
],
[
1.83531174789511,
2.2448755295636635,
-2.0423636655002584
],
[
0,
0,
0
]
] | [
[
4.581148333493223,
0,
-2.0423636654441095
],
[
-0.9105248377030031,
4.489751059127326,
-2.042363665556407
],
[
0,
0,
6.15908171
]
] | [
65,
65,
65,
68
] | [
1,
1,
1
] | 0.022001 | 0 | 0.022001 | 139 | 139 | [
"Er",
"Tb"
] |
mp-1217262 | mp-1217262 | ThUSe2 | # generated using pymatgen
data_ThUSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14200400
_cell_length_b 4.14200400
_cell_length_c 5.86571800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThUSe2
_chemical_formula_sum 'Th1 U1 Se2'
_cell_volume 100.63341435
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.00000000 1
U U1 1 0.00000000 0.00000000 0.50000000 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_ThUSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14200400
_cell_length_b 4.14200400
_cell_length_c 5.86571800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThUSe2
_chemical_formula_sum 'Th1 U1 Se2'
_cell_volume 100.63341435
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.00000000 1.0
U U1 1 0.00000000 0.00000000 0.50000000 1.0
Se Se2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.071002,
2.071002,
2.536245970327767e-16
],
[
0,
0,
2.932859
],
[
0,
0,
0
],
[
2.071002,
2.071002,
2.9328590000000005
]
] | [
[
4.142004,
0,
2.536245970327767e-16
],
[
-2.536245970327767e-16,
4.142004,
2.536245970327767e-16
],
[
0,
0,
5.865718
]
] | [
90,
92,
34,
34
] | [
1,
1,
1
] | -1.485051 | 0 | 0.075625 | 123 | 123 | [
"Se",
"Th",
"U"
] |
mp-22159 | mp-22159 | UNiAs2 | # generated using pymatgen
data_UNiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94940300
_cell_length_b 3.94940300
_cell_length_c 9.17050700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNiAs2
_chemical_formula_sum 'U2 Ni2 As4'
_cell_volume 143.03958787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.00000000 0.75405600 1
U U1 1 0.00000000 0.50000000 0.24594400 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
As As4 1 0.50000000 0.50000000 0.00000000 1
As As5 1 0.00000000 0.50000000 0.65814000 1
As As6 1 0.00000000 0.00000000 0.00000000 1
As As7 1 0.50000000 0.00000000 0.34186000 1
| # generated using pymatgen
data_UNiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94940300
_cell_length_b 3.94940300
_cell_length_c 9.17050700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNiAs2
_chemical_formula_sum 'U2 Ni2 As4'
_cell_volume 143.03958787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.00000000 0.75405600 1.0
U U1 1 0.00000000 0.50000000 0.24594400 1.0
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
As As4 1 0.50000000 0.50000000 0.00000000 1.0
As As5 1 0.00000000 0.50000000 0.65814000 1.0
As As6 1 0.00000000 0.00000000 0.00000000 1.0
As As7 1 0.50000000 0.00000000 0.34186000 1.0
| [
[
1.9747015,
0,
6.915075826392
],
[
-1.2091559356232386e-16,
1.9747015,
2.255431173608
],
[
1.9747014999999999,
1.9747015,
4.5852535
],
[
0,
0,
4.5852535
],
[
1.9747014999999999,
1.9747015,
2.418311871246477e-16
],
[
-1.209155935623... | [
[
3.949403,
0,
2.418311871246477e-16
],
[
-2.418311871246477e-16,
3.949403,
2.418311871246477e-16
],
[
0,
0,
9.170507
]
] | [
92,
92,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.61014 | 0 | 0 | 129 | 129 | [
"U",
"Ni",
"As"
] |
mp-998745 | mp-998745 | TlZnF3 | # generated using pymatgen
data_TlZnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19998500
_cell_length_b 4.19998500
_cell_length_c 4.19998500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlZnF3
_chemical_formula_sum 'Tl1 Zn1 F3'
_cell_volume 74.08720620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.50000000 0.00000000 0.00000000 1
F F3 1 0.00000000 0.50000000 0.00000000 1
F F4 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_TlZnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19998500
_cell_length_b 4.19998500
_cell_length_c 4.19998500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlZnF3
_chemical_formula_sum 'Tl1 Zn1 F3'
_cell_volume 74.08720620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.50000000 0.00000000 0.00000000 1.0
F F3 1 0.00000000 0.50000000 0.00000000 1.0
F F4 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.0999925,
2.0999925,
2.0999925000000004
],
[
0,
0,
0
],
[
2.0999925,
0,
1.285874546679224e-16
],
[
-1.285874546679224e-16,
2.0999925,
1.285874546679224e-16
],
[
0,
0,
2.0999925
]
] | [
[
4.199985,
0,
2.571749093358448e-16
],
[
-2.571749093358448e-16,
4.199985,
2.571749093358448e-16
],
[
0,
0,
4.199985
]
] | [
81,
30,
9,
9,
9
] | [
1,
1,
1
] | -2.371127 | 4.2792 | 0 | 221 | 221 | [
"F",
"Tl",
"Zn"
] |
mp-1183130 | mp-1183130 | Al3Ag | # generated using pymatgen
data_Al3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08151300
_cell_length_b 4.08151300
_cell_length_c 4.08151300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Ag
_chemical_formula_sum 'Al3 Ag1'
_cell_volume 67.99289803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.50000000 1
Al Al1 1 0.50000000 0.00000000 0.50000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Al3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08151300
_cell_length_b 4.08151300
_cell_length_c 4.08151300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Ag
_chemical_formula_sum 'Al3 Ag1'
_cell_volume 67.99289803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.50000000 1.0
Al Al1 1 0.50000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.249602957782078e-16,
2.0407565,
2.0407565
],
[
2.0407565,
0,
2.0407565
],
[
2.0407565,
2.0407565,
2.499205915564156e-16
],
[
0,
0,
0
]
] | [
[
4.081513,
0,
2.499205915564156e-16
],
[
-2.499205915564156e-16,
4.081513,
2.499205915564156e-16
],
[
0,
0,
4.081513
]
] | [
13,
13,
13,
47
] | [
1,
1,
1
] | 0.042954 | 0 | 0.071258 | 221 | 221 | [
"Ag",
"Al"
] |
mp-1215680 | mp-1215680 | ZnCr4CdS8 | # generated using pymatgen
data_ZnCr4CdS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21106506
_cell_length_b 7.21106506
_cell_length_c 7.21106506
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCr4CdS8
_chemical_formula_sum 'Zn1 Cr4 Cd1 S8'
_cell_volume 265.14487861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.62472200 0.12509300 0.12509300 1
Cr Cr2 1 0.12509300 0.62472200 0.12509300 1
Cr Cr3 1 0.12509300 0.12509300 0.62472200 1
Cr Cr4 1 0.12509300 0.12509300 0.12509300 1
Cd Cd5 1 0.75000000 0.75000000 0.75000000 1
S S6 1 0.32678400 0.89107200 0.89107200 1
S S7 1 0.89107200 0.32678400 0.89107200 1
S S8 1 0.89107200 0.89107200 0.32678400 1
S S9 1 0.89107200 0.89107200 0.89107200 1
S S10 1 0.90767900 0.36410700 0.36410700 1
S S11 1 0.36410700 0.90767900 0.36410700 1
S S12 1 0.36410700 0.36410700 0.90767900 1
S S13 1 0.36410700 0.36410700 0.36410700 1
| # generated using pymatgen
data_ZnCr4CdS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19798601
_cell_length_b 10.19798601
_cell_length_c 10.19798601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCr4CdS8
_chemical_formula_sum 'Zn4 Cr16 Cd4 S32'
_cell_volume 1060.57951662
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr4 1 0.87490733 0.12509267 0.12509267 1.0
Cr Cr5 1 0.87490733 0.37490733 0.37490733 1.0
Cr Cr6 1 0.62509267 0.12509267 0.37490733 1.0
Cr Cr7 1 0.62509267 0.37490733 0.12509267 1.0
Cr Cr8 1 0.87490733 0.62509267 0.62509267 1.0
Cr Cr9 1 0.87490733 0.87490733 0.87490733 1.0
Cr Cr10 1 0.62509267 0.62509267 0.87490733 1.0
Cr Cr11 1 0.62509267 0.87490733 0.62509267 1.0
Cr Cr12 1 0.37490733 0.12509267 0.62509267 1.0
Cr Cr13 1 0.37490733 0.37490733 0.87490733 1.0
Cr Cr14 1 0.12509267 0.12509267 0.87490733 1.0
Cr Cr15 1 0.12509267 0.37490733 0.62509267 1.0
Cr Cr16 1 0.37490733 0.62509267 0.12509267 1.0
Cr Cr17 1 0.37490733 0.87490733 0.37490733 1.0
Cr Cr18 1 0.12509267 0.62509267 0.37490733 1.0
Cr Cr19 1 0.12509267 0.87490733 0.12509267 1.0
Cd Cd20 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd21 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd22 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd23 1 0.25000000 0.25000000 0.25000000 1.0
S S24 1 0.60892800 0.89107200 0.39107200 1.0
S S25 1 0.60892800 0.60892800 0.10892800 1.0
S S26 1 0.89107200 0.89107200 0.10892800 1.0
S S27 1 0.89107200 0.60892800 0.39107200 1.0
S S28 1 0.63589300 0.86410700 0.86410700 1.0
S S29 1 0.63589300 0.13589300 0.13589300 1.0
S S30 1 0.86410700 0.86410700 0.63589300 1.0
S S31 1 0.86410700 0.13589300 0.36410700 1.0
S S32 1 0.60892800 0.39107200 0.89107200 1.0
S S33 1 0.60892800 0.10892800 0.60892800 1.0
S S34 1 0.89107200 0.39107200 0.60892800 1.0
S S35 1 0.89107200 0.10892800 0.89107200 1.0
S S36 1 0.63589300 0.36410700 0.36410700 1.0
S S37 1 0.63589300 0.63589300 0.63589300 1.0
S S38 1 0.86410700 0.36410700 0.13589300 1.0
S S39 1 0.86410700 0.63589300 0.86410700 1.0
S S40 1 0.10892800 0.89107200 0.89107200 1.0
S S41 1 0.10892800 0.60892800 0.60892800 1.0
S S42 1 0.39107200 0.89107200 0.60892800 1.0
S S43 1 0.39107200 0.60892800 0.89107200 1.0
S S44 1 0.13589300 0.86410700 0.36410700 1.0
S S45 1 0.13589300 0.13589300 0.63589300 1.0
S S46 1 0.36410700 0.86410700 0.13589300 1.0
S S47 1 0.36410700 0.13589300 0.86410700 1.0
S S48 1 0.10892800 0.39107200 0.39107200 1.0
S S49 1 0.10892800 0.10892800 0.10892800 1.0
S S50 1 0.39107200 0.39107200 0.10892800 1.0
S S51 1 0.39107200 0.10892800 0.39107200 1.0
S S52 1 0.13589300 0.36410700 0.86410700 1.0
S S53 1 0.13589300 0.63589300 0.13589300 1.0
S S54 1 0.36410700 0.36410700 0.63589300 1.0
S S55 1 0.36410700 0.63589300 0.36410700 1.0
| [
[
4.163310353534904,
2.9439049831686948,
7.211065060000001
],
[
7.285024987925856,
5.151286154218345,
9.015168977568631
],
[
7.285024987925856,
5.151286154218345,
12.618026202431372
],
[
6.244969693612711,
2.2095655485471624,
10.81659759
],
[
4.164... | [
[
6.244965530302357,
0,
3.605532530000001
],
[
2.0816551767674523,
5.887809966337387,
3.6055325300000005
],
[
0,
0,
7.21106506
]
] | [
30,
24,
24,
24,
24,
48,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.011496 | 0 | 0.007137 | 216 | 216 | [
"Cd",
"Cr",
"S",
"Zn"
] |
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